CAS Registry Number: 29681-45-6

Name:

3-​Pyridinecarboxylic acid, 5-​methyl-​, methyl ester
Nicotinic acid, 5-​methyl-​, methyl ester (8CI); 5-​Methylnicotinic acid methyl ester; 5-​Methylpyridine-​3-​carboxylic acid methyl ester; Methyl 5-​methyl-​3-​pyridinecarboxylate; Methyl 5-​methylnicotinate; NSC 83076 

Chemical Formula: C8H9NO2
Exact Mass: 151.06
Molecular Weight: 151.16
m/z: 151.06 (100.0%), 152.07 (8.8%)
Elemental Analysis: C, 63.56; H, 6.00; N, 9.27; O, 21.17

InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
Canonical SMILES : CC1=CN=CC(=C1)C(=O)OC

Specification

98%

1. (1) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
2. (2) Dommisse, Roger; Heterocycles 1981, V16(11), P1893-7 CAPLUS
3. (3) Agarwal, Rajendra; Synthetic Communications 2008, V38(1), P122-127 CAPLUS
4. (4) Kyba, Evan P.; Journal of Organic Chemistry 1988, V53(15), P3513-21 CAPLUS