5,6-dichloro-N-cyclopentylpyridine-3-carboxamide

• ChemBase ID: 260163
• Molecular Formular: C11H12Cl2N2O
• Molecular Mass: 259.13178
• Monoisotopic Mass: 258.03266837
• SMILES: c1(C(=O)NC2CCCC2)cc(c(nc1)Cl)Cl
• Canonical SMILES: O=C(c1cnc(c(c1)Cl)Cl)NC1CCCC1
• InChI: InChI=1S/C11H12Cl2N2O/c12-9-5-7(6-14-10(9)13)11(16)15-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,15,16)
• InChIKey: PQSSSTFTXAYSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-N-cyclopentylpyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dichloro-N-cyclopentylpyridine-3-carboxamide
• Synonyms: 5,6-dichloro-N-cyclopentylpyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09804622
• PubChem SID: 164316073
• PubChem CID: 20112764

CALCULATED PROPERTIES

• Acid pKa: 13.582138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6128578
• LogD (pH = 7.4): 2.6128578
• Log P: 2.612858
• Molar Refractivity: 64.9603 cm^3
• Polarizability: 24.671263 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%