3-butyl-1-hydroxyguanidine

• ChemBase ID: 2448
• Molecular Formular: C5H13N3O
• Molecular Mass: 131.17622
• Monoisotopic Mass: 131.10586205
• SMILES: CCCCNC(=N)NO
• Canonical SMILES: CCCCNC(=N)NO
• InChI: InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)
• InChIKey: ULDDTFAPYWLDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-hydroxyguanidine
• IUPAC Traditional name: @N-butyl-N'-hydroxyguanidine
• Synonyms: N-Butyl-N'-Hydroxyguanidine

Database IDs

• PubChem SID: 46505170; 160965899
• PubChem CID: 447030

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819968
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.9884558
• LogD (pH = 7.4): -1.9380665
• Log P: 0.426321
• Molar Refractivity: 56.7644 cm^3
• Polarizability: 13.585947 Å^3
• Polar Surface Area: 68.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.08
• LOG S: -1.66
• Solubility (Water): 2.90e+00 g/l

DETAILS

DrugBank - DB02727

Drug information: experimental