N-butyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 231906
• Molecular Formular: C7H15N3O2
• Molecular Mass: 173.2129
• Monoisotopic Mass: 173.11642674
• SMILES: C(/C(=N/O)/N)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C/C(=N/O)/N
• InChI: InChI=1S/C7H15N3O2/c1-2-3-4-9-7(11)5-6(8)10-12/h12H,2-5H2,1H3,(H2,8,10)(H,9,11)
• InChIKey: KYELVRYIHJBZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-butyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N-Butyl-2-(N-hydroxycarbamimidoyl)-acetamide

Database IDs

• MDL Number: MFCD04610461
• PubChem SID: 164287816
• PubChem CID: 9661066

CALCULATED PROPERTIES

• Acid pKa: 10.597762
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.35248142
• LogD (pH = 7.4): -0.33136252
• Log P: -0.33078095
• Molar Refractivity: 45.3463 cm^3
• Polarizability: 17.439129 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%