2-chloro-N-cyclopentylpyridine-4-carboxamide

• ChemBase ID: 299543
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1cnc(cc1C(=O)NC1CCCC1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-7-8(5-6-13-10)11(15)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
• InChIKey: SNDKPEJQSKROBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopentylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclopentylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N-cyclopentylisonicotinamide; 2-Chloro-N-cyclopentylpyridine-4-carboxamide

Database IDs

• CAS Number: 1019372-18-9
• MDL Number: MFCD11128614
• PubChem SID: 180685074
• PubChem CID: 28375980

CALCULATED PROPERTIES

• Acid pKa: 13.916792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.008813
• LogD (pH = 7.4): 2.0088134
• Log P: 2.0088134
• Molar Refractivity: 60.1555 cm^3
• Polarizability: 22.699104 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%