N-carbamimidoylbutanamide

• ChemBase ID: 278632
• Molecular Formular: C5H11N3O
• Molecular Mass: 129.16034
• Monoisotopic Mass: 129.09021199
• SMILES: N(C(=N)N)C(=O)CCC
• Canonical SMILES: CCCC(=O)NC(=N)N
• InChI: InChI=1S/C5H11N3O/c1-2-3-4(9)8-5(6)7/h2-3H2,1H3,(H4,6,7,8,9)
• InChIKey: OZRCULZKJLSCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-carbamimidoylbutanamide
• IUPAC Traditional name: N-carbamimidoylbutanamide
• Synonyms: N-carbamimidoylbutanamide

Database IDs

• MDL Number: MFCD19205159
• PubChem SID: 164334542
• PubChem CID: 78132

CALCULATED PROPERTIES

• Acid pKa: 13.48373
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.849834
• LogD (pH = 7.4): -0.40035793
• Log P: -0.16029286
• Molar Refractivity: 44.5305 cm^3
• Polarizability: 13.046406 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.766

Product Information

• Purity: 95%