8-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25379
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C17H13NO2/c1-11-6-5-9-13-14(17(19)20)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
• InChIKey: KNNHBYHNBLIQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 8-Methyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 107027-34-9
• MDL Number: MFCD00487551
• PubChem SID: 160988686
• PubChem CID: 745952

CALCULATED PROPERTIES

• Acid pKa: 3.5874627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4182658
• LogD (pH = 7.4): 0.9843787
• Log P: 4.3349805
• Molar Refractivity: 77.0409 cm^3
• Polarizability: 32.08562 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds