5,7-dichloro-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 805224
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: c1(cc2c(c(c1)Cl)cc(c(n2)C)C(=O)O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C11H7Cl2NO2/c1-5-7(11(15)16)4-8-9(13)2-6(12)3-10(8)14-5/h2-4H,1H3,(H,15,16)
• InChIKey: WBCUCYBGTNOGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dichloro-2-methylquinoline-3-carboxylic acid
• Synonyms: 5,7-DICHLORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948293-69-4

CALCULATED PROPERTIES

• Acid pKa: 3.6447883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.19179
• LogD (pH = 7.4): -0.22904786
• Log P: 2.9164803
• Molar Refractivity: 61.4366 cm^3
• Polarizability: 24.81472 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%