CAS No.: 17737-65-4 — Clonixin (氯尼辛)

1. Primary Information

English name:	Clonixin
CAS No.:	17737-65-4
Molecular formula:	C₁₃H₁₁ClN₂O₂
Molecular weight:	262.69 g/mol
SMILES:	CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O
Structural class:
Other identifiers:	CBA 93626 CBA-93626 CBA93626 Clonixin Sch 10304

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	≥90%	824	2-8°C	in stock	-
Kehua Intelligence	5g	>98%(HPLC)	288	2-8°C	in stock	-
Kehua Intelligence	25g	>98%(HPLC)	856	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 0 0 0 0 0 0999 V2000 -5.0241 -0.9700 -0.7952 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -2.3156 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.2554 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -0.3223 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 1.6763 -0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.0884 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.5857 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.3787 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 1.1839 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -0.1643 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 -0.2878 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -1.7605 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 1.6053 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 0.9312 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 0.4121 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 1.7434 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 2.3242 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -1.6818 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -1.2890 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.7177 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -2.6486 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 -1.9995 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -1.5697 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.4562 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 1.2720 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -0.0476 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 2.3098 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.3602 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -3.2535 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid

4.2 InChI

InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

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)