6-iodo-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 311802
• Molecular Formular: C11H8INO2
• Molecular Mass: 313.09119
• Monoisotopic Mass: 312.9599765
• SMILES: c1(c2c(nc(c1)C)ccc(c2)I)C(=O)O
• Canonical SMILES: Ic1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H8INO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: GBYQKIVJBNZXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-iodo-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-iodo-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 433244-12-3
• MDL Number: MFCD03145350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9199054
• LogD (pH = 7.4): -0.5059641
• Log P: 2.70917
• Molar Refractivity: 65.1895 cm^3
• Polarizability: 26.132063 Å^3
• Polar Surface Area: 50.19 Å^2