6-chloro-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase ID: 261449
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(C(=O)NCC=C)cnc(cc1)Cl
• Canonical SMILES: C=CCNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-2-5-11-9(13)7-3-4-8(10)12-6-7/h2-4,6H,1,5H2,(H,11,13)
• InChIKey: DQCBAARVIMURGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(prop-2-en-1-yl)pyridine-3-carboxamide; N-allyl-6-chloronicotinamide

Database IDs

• CAS Number: 915921-01-6
• MDL Number: MFCD08691926
• PubChem SID: 164317359
• PubChem CID: 24708361

CALCULATED PROPERTIES

• Acid pKa: 13.784541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3853607
• LogD (pH = 7.4): 1.3853613
• Log P: 1.3853614
• Molar Refractivity: 52.905 cm^3
• Polarizability: 19.505415 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%