2-(2,4-dimethylquinolin-3-yl)acetic acid hydrochloride

• ChemBase ID: 232592
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c1(c(c2c(nc1C)cccc2)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1C)cccc2.Cl
• InChI: InChI=1S/C13H13NO2.ClH/c1-8-10-5-3-4-6-12(10)14-9(2)11(8)7-13(15)16;/h3-6H,7H2,1-2H3,(H,15,16);1H
• InChIKey: BJAKLXOGLLFBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07283746
• PubChem SID: 164288502
• PubChem CID: 16372268

CALCULATED PROPERTIES

• Acid pKa: 4.4235735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9706334
• LogD (pH = 7.4): -0.34215292
• Log P: 1.0288328
• Molar Refractivity: 60.9196 cm^3
• Polarizability: 24.665764 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%
• Salt Data: HCl