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

• ChemBase ID: 261300
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(C(=O)NCC#C)c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1C(=O)NCC#C
• InChI: InChI=1S/C9H7ClN2O/c1-2-5-12-9(13)7-4-3-6-11-8(7)10/h1,3-4,6H,5H2,(H,12,13)
• InChIKey: SHSJBBTYPAPJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-yn-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-yn-1-yl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(prop-2-yn-1-yl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09933597
• PubChem SID: 164317210
• PubChem CID: 24695047

CALCULATED PROPERTIES

• Acid pKa: 12.46319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8821933
• LogD (pH = 7.4): 0.8821913
• Log P: 0.88219464
• Molar Refractivity: 51.3225 cm^3
• Polarizability: 18.682606 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%