CAS No.: 461432-26-8 — Dapagliflozin (达格列净)

1. Primary Information

English name:	Dapagliflozin
CAS No.:	461432-26-8
Molecular formula:	C₂₁H₂₅ClO₆
Molecular weight:	408.9 g/mol
SMILES:	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl
Structural class:
Other identifiers:	(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol 2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol BMS 512148 BMS-512148 BMS512148

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	360	-20℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	960	-20℃	in stock	-
Kehua Intelligence	50mg	≥98%	224	-20℃	in stock	-
Kehua Intelligence	100mg	≥98%	384	-20℃	in stock	-
Kehua Intelligence	1g	≥98%	1440	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 53 55 0 1 0 0 0 0 0999 V2000 -1.8232 4.1754 0.4026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.3120 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -3.5002 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -1.2087 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 -2.7672 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.1068 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -1.4847 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -2.1679 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2670 -1.1727 1.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2442 -1.9751 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7487 0.2571 0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6313 -0.5060 -0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5951 1.2370 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.2697 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 1.0436 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.3296 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.9452 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 3.2313 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.7045 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.0392 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 0.8486 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 1.4597 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -0.5252 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 0.6708 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -1.3140 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.7160 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -2.7096 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 -3.0437 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -2.0883 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.4950 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -2.3303 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 0.5877 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -0.1701 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.5311 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -0.8421 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -3.6037 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.9406 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.4527 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.1997 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 2.4926 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 4.0787 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6442 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.2197 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 1.6051 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 2.5349 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.0010 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 1.1426 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -2.3910 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -3.5073 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -2.6356 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 -3.9851 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -3.1288 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1252 -2.2481 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChI

InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

4.3 InChIKey

JVHXJTBJCFBINQ-ADAARDCZSA-N

4.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl

4.5 Isomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)