but-2-ynediamide

• ChemBase ID: 126465
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: C(#CC(=O)N)C(=O)N
• Canonical SMILES: NC(=O)C#CC(=O)N
• InChI: InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)
• InChIKey: JBTGHKUTYAMZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-ynediamide
• IUPAC Systematic name: 2-Butynediamide
• IUPAC Traditional name: cellocidin
• Synonyms: Cellocidin; Lenamycin; Acetylene diamide; Acetylenedicarboxamide; Acetylenedicarboxylic acid diamide; Cellocidin

Database IDs

• CAS Number: 543-21-5
• PubChem SID: 162220799
• PubChem CID: 10971
• CHEBI ID: CHEBI:51763
• Chemspider ID: 10506
• MeSH Name: C015739
• Wikipedia Title: Cellocidin

CALCULATED PROPERTIES

• Acid pKa: 13.364248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4037929
• LogD (pH = 7.4): -1.4037924
• Log P: -1.4037929
• Molar Refractivity: 26.6464 cm^3
• Polarizability: 9.553993 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179°C
• Boiling Point: 293.959 °C at 760 mmHg
• Flash Point: 216°C
• Density: 1.411 g/mL
• Vapor Pressure: 0.0020000000949949 mmHg at 25°C
• Partition Coefficient: -1.2

Safety Information

• Safety Statements: R
• Main Hazard: skin irritant; may cause respiratory tract irritation