2-chloroquinoline-4-carboxamide

• ChemBase ID: 255689
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(C(=O)N)c2c(nc(c1)Cl)cccc2
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C10H7ClN2O/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H,(H2,12,14)
• InChIKey: IZZFJWCMEHEJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-4-carboxamide
• IUPAC Traditional name: 2-chloroquinoline-4-carboxamide
• Synonyms: 2-chloroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD01926028
• PubChem SID: 164311599
• PubChem CID: 686022

CALCULATED PROPERTIES

• Acid pKa: 14.191218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8057624
• LogD (pH = 7.4): 1.8057626
• Log P: 1.8057626
• Molar Refractivity: 54.9238 cm^3
• Polarizability: 21.704245 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%