3-aminobutanamide

• ChemBase ID: 278836
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: C(=O)(CC(N)C)N
• Canonical SMILES: CC(CC(=O)N)N
• InChI: InChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H2,6,7)
• InChIKey: OTVXVVYHNZUDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutanamide
• IUPAC Traditional name: 3-aminobutanamide
• Synonyms: 3-aminobutanamide

Database IDs

• MDL Number: MFCD06216625
• PubChem SID: 164334746
• PubChem CID: 10931381

CALCULATED PROPERTIES

• Acid pKa: 16.844368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2720327
• LogD (pH = 7.4): -3.2187674
• Log P: -1.3008304
• Molar Refractivity: 26.9438 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.245

Product Information

• Purity: 95%