methyl N-(but-3-yn-1-yl)carbamate

• ChemBase ID: 242628
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=O)(NCCC#C)OC
• Canonical SMILES: COC(=O)NCCC#C
• InChI: InChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h1H,4-5H2,2H3,(H,7,8)
• InChIKey: LJPHYXIRXHSNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(but-3-yn-1-yl)carbamate
• IUPAC Traditional name: methyl N-(but-3-yn-1-yl)carbamate
• Synonyms: methyl N-(but-3-yn-1-yl)carbamate

Database IDs

• MDL Number: MFCD19643079
• PubChem SID: 164298538
• PubChem CID: 64087146

CALCULATED PROPERTIES

• Acid pKa: 15.087072
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.32942313
• LogD (pH = 7.4): 0.32942313
• Log P: 0.32942313
• Molar Refractivity: 33.3214 cm^3
• Polarizability: 12.621407 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.421

Product Information

• Purity: 95%