2-(4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride

• ChemBase ID: 258326
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: c1(c(nc2c(c1C)cccc2)c1ccccc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C18H15NO2.ClH/c1-12-14-9-5-6-10-16(14)19-18(15(12)11-17(20)21)13-7-3-2-4-8-13;/h2-10H,11H2,1H3,(H,20,21);1H
• InChIKey: OQQCFDHQVZNSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride
• Synonyms: (4-methyl-2-phenylquinolin-3-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11731223
• PubChem SID: 164314236
• PubChem CID: 42914803

CALCULATED PROPERTIES

• Acid pKa: 4.906161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.400599
• LogD (pH = 7.4): 1.6627879
• Log P: 3.715595
• Molar Refractivity: 81.0923 cm^3
• Polarizability: 33.946888 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%