2-{[2-(4-chlorophenyl)quinolin-4-yl]formamido}acetic acid

• ChemBase ID: 249335
• Molecular Formular: C18H13ClN2O3
• Molecular Mass: 340.76042
• Monoisotopic Mass: 340.06146997
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)Cl)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H13ClN2O3/c19-12-7-5-11(6-8-12)16-9-14(18(24)20-10-17(22)23)13-3-1-2-4-15(13)21-16/h1-9H,10H2,(H,20,24)(H,22,23)
• InChIKey: ALEAQVWMOSWFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenyl)quinolin-4-yl]formamido}acetic acid
• IUPAC Traditional name: {[2-(4-chlorophenyl)quinolin-4-yl]formamido}acetic acid
• Synonyms: ({[2-(4-chlorophenyl)quinolin-4-yl]carbonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD02711461
• PubChem SID: 164305245
• PubChem CID: 2329076

CALCULATED PROPERTIES

• Acid pKa: 3.7825572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5811414
• LogD (pH = 7.4): 0.040939447
• Log P: 3.184911
• Molar Refractivity: 89.608 cm^3
• Polarizability: 36.780525 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.111

Product Information

• Purity: 95%