3-(Methoxycarbonyl)pyridine-2-carboxylic acid

HCID 290697

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Basic information

CAS: 24195-02-6
Standard SMILES: COC(=O)c1cccnc1C(=O)O
InChIKey: PRENKBUQKMUCHQ-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 3-(Methoxycarbonyl)pyridine-2-carboxylic acid
IUPAC: 3-methoxycarbonylpyridine-2-carboxylic acid
English name: ETHYL 2-CARBOXYPYRIDINE-3-CARBOXYLATE
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

3-(methoxycarbonyl)pyridine-2-carboxylic acidDTXSID10302885RefChem:495400DTXCID30254019820-139-824195-02-63-methoxycarbonylpyridine-2-carboxylic acid3-(methoxycarbonyl)picolinic acid2,3-Pyridinedicarboxylic acid, 3-methyl esterMFCD09029318Ethyl 2-carboxypyridine-3-carboxylatePyridine-2,3-dicarboxylic acid 3-methyl ester

Show more names

NSC 154835

NSC1548353-carbomethoxypicolinic acidSCHEMBL5190953-(Carbomethoxy)picolinic acidQuinolinic acid 3-methyl esterSCHEMBL30503698PRENKBUQKMUCHQ-UHFFFAOYSA-N2-carboxy-3-methoxycarbonyl pyridine

Database identifiers

CAS: 24195-02-6
PubChem CID: 290697
DTXSID: DTXSID10302885
EC Number: 820-139-8

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 76.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 106 ℃ · 106℃
Boiling point: 345 · 345.0±27.0 °C(Predicted)
Density: 1.361 · 1.361±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.76 · 2.76±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362