6-chloro-2-cyclopropylquinoline-4-carboxylic acid

• ChemBase ID: 235779
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c1(c2c(nc(c1)C1CC1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C13H10ClNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)
• InChIKey: NQFVACCQTKXGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-cyclopropylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-cyclopropylquinoline-4-carboxylic acid
• Synonyms: 6-chloro-2-cyclopropylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420133
• PubChem SID: 164291689
• PubChem CID: 3434455

CALCULATED PROPERTIES

• Acid pKa: 3.5732288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3730303
• LogD (pH = 7.4): -0.0517388
• Log P: 3.3036945
• Molar Refractivity: 64.031 cm^3
• Polarizability: 25.851837 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%