3-amino-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 266058
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: C(#C)CNC(=O)CCN
• Canonical SMILES: NCCC(=O)NCC#C
• InChI: InChI=1S/C6H10N2O/c1-2-5-8-6(9)3-4-7/h1H,3-5,7H2,(H,8,9)
• InChIKey: OZBJBNQHMAXGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(prop-2-yn-1-yl)propanamide
• Synonyms: 3-amino-N-(prop-2-yn-1-yl)propanamide

Database IDs

• MDL Number: MFCD09934198
• PubChem SID: 164321968
• PubChem CID: 24695611

CALCULATED PROPERTIES

• Acid pKa: 13.523819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.199744
• LogD (pH = 7.4): -2.977174
• Log P: -1.2656463
• Molar Refractivity: 35.0019 cm^3
• Polarizability: 13.424791 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.731

Product Information

• Purity: 95%