5-(Methoxycarbonyl)pyridine-2-carboxylic acid

HCID 314992CAS 17874-79-2

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(C(=O)O)nc1
InChIKey: NTCKZTBRFXTYBD-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 5-(Methoxycarbonyl)pyridine-2-carboxylic acid
IUPAC: 5-methoxycarbonylpyridine-2-carboxylic acid
English name: 5-(Methoxycarbonyl)pyridine-2-carboxylic acid
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

5-(methoxycarbonyl)pyridine-2-carboxylic acidDTXSID50311057RefChem:531349DTXCID20262183672-842-217874-79-25-(Methoxycarbonyl)picolinic acid5-(Methoxycarbonyl)-2-pyridinecarboxylic acid5-Methoxycarbonylpyridine-2-carboxylic acidMFCD00179343pyridine-2,5-dicarboxylic acid 5-methyl ester5-(methoxycarbonyl)pyridine-2-carboxylate

Show more names

BUTTPARK 43\57-322-Carboxy-5-(methoxycarbonyl)5-(Methoxycarbonyl)-2-Pyridine5-(Methoxvcarbonvl)picolinicacid5-methoxycarbonyl-2-pyridinecarboxylate5-(Methoxycarbonyl)-2-pyridinecarboxylicaci5-(Methoxycarbonyl)pyridine-2-carboxyic acid

2,5-Pyridinedicarboxylic Acid 5-Methyl Ester; 2-Carboxy-5-(methoxycarbonyl)pyridine; NSC 236641Maybridge3_0051Maybridge3_005119SCHEMBL64700MLS0008506995-(Methoxycarbonyl)picolinicacidCHEMBL1567882HMS1445I15

Database identifiers

CAS: 17874-79-2
PubChem CID: 314992
DTXSID: DTXSID50311057
ChEMBL: CHEMBL1567882
EC Number: 672-842-2
Nikkaji: J1.402.625H

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

Experimental & physicochemical properties

Solubility21.5 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 187 °C · 187 °C
Boiling point: 347.9 · 347.9±27.0 °C(Predicted)
Density: 1.361 · 1.361±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Sparingly, Heated), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.21 · 3.21±0.10(Predicted)
color: White to Off-White
Stability: Hygroscopic
InChI: InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
InChIKey: NTCKZTBRFXTYBD-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(C(OC)=O)C=C1
CAS DataBase Reference: 17874 · 17874-79-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P301+P312
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-22
HazardClass: IRRITANT
HS Code: 29333990 · 29333990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.