CAS No.: 1402597-30-1 — (S)-methyl 2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate (3-Quinolineacetic acid,4-chloro-α-hydroxy-2-methyl-, methyl ester, (αS)-)

1. Primary Information

English name:	(S)-methyl 2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate
CAS No.:	1402597-30-1
Molecular formula:	C₁₃H₁₂ClNO₃
Molecular weight:	265.69 g/mol
SMILES:	CC1=NC2=CC=CC=C2C(=C1C(C(=O)OC)O)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	5440	-20℃	in stock	-
Kehua Intelligence	500mg	98%	15760	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 1 0 0 0 0 0999 V2000 0.5874 -2.1337 -0.8261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 0.0304 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 0.1201 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.3995 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 1.8444 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 0.5285 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 0.4996 -0.8022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5452 -0.5401 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.7251 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -0.6190 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 0.7291 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -1.6835 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 3.0016 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 0.8069 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -0.3903 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -1.5766 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -0.3297 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.6132 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.4776 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -2.6769 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 3.2103 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 3.8454 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 2.9761 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 1.7721 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -2.4618 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -0.2370 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 0.1302 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -0.1026 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -0.6369 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.6278 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate

4.2 InChI

InChI=1S/C13H12ClNO3/c1-7-10(12(16)13(17)18-2)11(14)8-5-3-4-6-9(8)15-7/h3-6,12,16H,1-2H3/t12-/m0/s1

4.3 InChIKey

JCHJRFINNAOOGF-LBPRGKRZSA-N

4.4 Canonical SMILES

CC1=NC2=CC=CC=C2C(=C1C(C(=O)OC)O)Cl

4.5 Isomeric SMILES

CC1=NC2=CC=CC=C2C(=C1[C@@H](C(=O)OC)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)