2-Pyridineacetic acid

HCID 85318

Notes Reactions

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Basic information

CAS: 13115-43-0
Standard SMILES: O=C(O)Cc1ccccn1
InChIKey: BPSNETAIJADFTO-UHFFFAOYSA-N
Molecular formula: C7H7NO2
Average molar mass: 137.14 g/mol
Monoisotopic mass: 137.04767846

Overview

2-pyridinylacetic acid is a member of pyridines.

Names & identifiers

Preferred name: 2-Pyridineacetic acid
IUPAC: 2-pyridin-2-ylacetic acid
English name: 2-Pyridylacetic acid
Molecular formula: C7H7NO2
Molecular weight: 137.14

Names & synonyms

13115-43-02-Pyridineacetic acid2-(pyridin-2-yl)acetic acid2-PYRIDYLACETIC ACID13Z7401TV3RefChem:910255876-158-72-pyridin-2-ylacetic acidpyridine-2-acetic acid2-(2-pyridyl)acetic acidPyridineacetic acid2-Pyridinylacetic acid

Show more names

2-pyridin-2-ylaceticaci2-Pyridineacetic acid (7CI, 8CI, 9CI, ACI)

pyridin-2-yl-acetic acidMFCD03412533pyridin-2-ylacetic acid(pyridin-2-yl)acetic acid54363-97-22-(Pyridin-2-yl)aceticacidUNII-13Z7401TV3pyridyl acetic acid

Database identifiers

CAS: 13115-43-0、54363-97-2
PubChem CID: 85318
DTXSID: DTXSID70927093
ChEMBL: CHEMBL1801660
ChEBI: CHEBI:138364
UNII: 13Z7401TV3
EC Number: 876-158-7
Nikkaji: J262C

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Betahistine

Physicochemical properties

Boiling point: 276.2 · 276.2±15.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Methanol
pka: 3.3 · 3.30±0.10(Predicted)
Appearance: White to off-white Solid
FDA UNII: 13 Z7401TV3 · 13Z7401TV3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H227
Precautionary statements: 501 · P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H227
Precautionary statements: P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235