CAS No.: 84625-61-6 — Itraconazole (伊曲康唑)

1. Primary Information

English name:	Itraconazole
CAS No.:	84625-61-6
Molecular formula:	C₃₅H₃₈Cl₂N₈O₄
Molecular weight:	705.6 g/mol
SMILES:	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Structural class:
Other identifiers:	Itraconazole Orungal R 51211 R-51211 R51211

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	216	2-8℃	in stock	-
Kehua Intelligence	1g	USP级，98.5%	52	2-8℃	in stock	-
Kehua Intelligence	5g	USP级，98.5%	144	2-8℃	in stock	-
Kehua Intelligence	25g	USP级，98.5%	520	2-8℃	in stock	-
Kehua Intelligence	100g	USP级，98.5%	1510	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 87 93 0 1 0 0 0 0 0999 V2000 -6.5254 -1.7467 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.5805 -3.4460 -2.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 0.1500 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3570 1.3719 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.0299 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 1.0866 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.7866 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.6581 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 2.8191 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -0.4097 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 3.9226 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 0.0460 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 3.9487 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -0.8327 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.7239 -0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5260 0.1565 1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3298 1.3911 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.9795 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.4737 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.8695 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.4860 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 1.7814 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7047 -0.3456 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.1812 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.8485 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.5963 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 -1.4873 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 -0.1631 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.0228 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -1.7804 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.9700 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -1.3429 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.2124 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.0380 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.8412 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -0.4720 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 -1.2808 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 0.2746 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -2.4466 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9681 -1.1225 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 2.8424 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5337 0.5997 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4828 -2.2641 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 0.3381 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4805 1.4029 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 4.5732 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.0616 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -0.5192 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 2.5338 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -0.7534 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 1.3538 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 2.3121 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -2.8788 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -2.1051 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.3254 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.6104 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -1.8500 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.7676 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.4557 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 1.4318 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 1.3474 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 2.2899 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.2760 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.0472 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4863 0.7220 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.7455 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -2.4624 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.9704 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.7938 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.6360 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -2.5662 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.8786 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 0.9208 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 -3.3375 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0366 -0.9657 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 2.0526 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 1.2732 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2869 1.8285 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 0.7462 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 5.5320 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -1.7355 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 -1.2234 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 -1.0886 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 -0.1119 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0332 2.1542 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5012 3.1254 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 3.2028 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 44 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 36 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 41 2 0 0 0 0 13 46 1 0 0 0 0 14 47 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

4.2 InChI

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

4.3 InChIKey

VHVPQPYKVGDNFY-ZPGVKDDISA-N

4.4 Canonical SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

4.5 Isomeric SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)