3-(pyridin-2-yl)propanoic acid hydrochloride

• ChemBase ID: 33056
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: C(=O)(CCc1ncccc1)O.Cl
• Canonical SMILES: OC(=O)CCc1ccccn1.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c10-8(11)5-4-7-3-1-2-6-9-7;/h1-3,6H,4-5H2,(H,10,11);1H
• InChIKey: VSFIZFLQQZTSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyridin-2-yl)propanoic acid hydrochloride
• Synonyms: 3-Pyridin-2-ylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11696415
• PubChem SID: 160996363
• PubChem CID: 44118481

CALCULATED PROPERTIES

• Acid pKa: 3.866809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82411236
• LogD (pH = 7.4): -2.4351432
• Log P: -0.19142321
• Molar Refractivity: 39.3859 cm^3
• Polarizability: 15.477421 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false