7-fluoro-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 232729
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1(c(nc2c(c1)ccc(c2)F)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C11H8FNO2/c1-6-9(11(14)15)4-7-2-3-8(12)5-10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: XJFNVJWLKGVKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-methylquinoline-3-carboxylic acid
• Synonyms: 7-fluoro-2-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 879361-44-1
• MDL Number: MFCD06254735
• PubChem SID: 164288639
• PubChem CID: 3430904

CALCULATED PROPERTIES

• Acid pKa: 2.0503104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12602411
• LogD (pH = 7.4): -1.2783581
• Log P: 0.9979723
• Molar Refractivity: 52.0434 cm^3
• Polarizability: 20.696829 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%; 98%