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

• ChemBase ID: 233686
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: c1(c(c2c(nc1C)cccc2)c1ccccc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1c1ccccc1)cccc2.Cl
• InChI: InChI=1S/C18H15NO2.ClH/c1-12-15(11-17(20)21)18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)19-12;/h2-10H,11H2,1H3,(H,20,21);1H
• InChIKey: FSRDDXOKSKFDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17401-15-9
• MDL Number: MFCD08445256
• PubChem SID: 164289596
• PubChem CID: 20847932

CALCULATED PROPERTIES

• Acid pKa: 4.5053816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.532234
• LogD (pH = 7.4): 0.8994603
• Log P: 2.718598
• Molar Refractivity: 81.0146 cm^3
• Polarizability: 33.946777 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.338

Product Information

• Purity: 95%
• Salt Data: HCl