2-chloro-N-cyclopropylquinoline-4-carboxamide

• ChemBase ID: 250832
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1c2c(nc(c1)Cl)cccc2)NC1CC1
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(=O)NC1CC1
• InChI: InChI=1S/C13H11ClN2O/c14-12-7-10(13(17)15-8-5-6-8)9-3-1-2-4-11(9)16-12/h1-4,7-8H,5-6H2,(H,15,17)
• InChIKey: ISHDXJSQWOQIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropylquinoline-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclopropylquinoline-4-carboxamide
• Synonyms: 2-chloro-N-cyclopropylquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD00444357
• PubChem SID: 164306742
• PubChem CID: 7131550

CALCULATED PROPERTIES

• Acid pKa: 14.736256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.495003
• LogD (pH = 7.4): 2.4950032
• Log P: 2.4950032
• Molar Refractivity: 67.0317 cm^3
• Polarizability: 26.500078 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%