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

• ChemBase ID: 49330
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(C(=O)NCC=C)c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1C(=O)NCC=C
• InChI: InChI=1S/C9H9ClN2O/c1-2-5-12-9(13)7-4-3-6-11-8(7)10/h2-4,6H,1,5H2,(H,12,13)
• InChIKey: SQXLOORDWUCSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 545372-93-8
• MDL Number: MFCD03389949
• PubChem SID: 162054093
• PubChem CID: 5053898

CALCULATED PROPERTIES

• Acid pKa: 12.619424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3853601
• LogD (pH = 7.4): 1.385359
• Log P: 1.3853614
• Molar Refractivity: 52.905 cm^3
• Polarizability: 19.518562 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.844

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%