2-[2-(pyridin-2-yl)ethyl]benzoic acid hydrochloride

• ChemBase ID: 15895
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1ccc(nc1)CCc1c(cccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1CCc1ccccn1.Cl
• InChI: InChI=1S/C14H13NO2.ClH/c16-14(17)13-7-2-1-5-11(13)8-9-12-6-3-4-10-15-12;/h1-7,10H,8-9H2,(H,16,17);1H
• InChIKey: ADUKIXJKWPAIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]benzoic acid hydrochloride
• Synonyms: 2-(2-Pyridin-2-ylethyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD06801246
• PubChem SID: 160979202
• PubChem CID: 45075115

CALCULATED PROPERTIES

• Acid pKa: 3.885834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1814772
• LogD (pH = 7.4): -0.21444327
• Log P: 1.3367918
• Molar Refractivity: 65.0717 cm^3
• Polarizability: 24.874266 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false