(E)-2-(3-aminopropyl)-1-hydroxyguanidine

• ChemBase ID: 3810
• Molecular Formular: C4H12N4O
• Molecular Mass: 132.16428
• Monoisotopic Mass: 132.10111102
• SMILES: N/C(=N\CCCN)/NO
• Canonical SMILES: N/C(=N\CCCN)/NO
• InChI: InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)
• InChIKey: HYBLXYGPQAIGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(3-aminopropyl)-1-hydroxyguanidine
• IUPAC Traditional name: (E)-2-(3-aminopropyl)-1-hydroxyguanidine
• Synonyms: Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

Database IDs

• PubChem SID: 46508352; 160967247
• PubChem CID: 657086; 5287648

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819722
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -7.0694013
• LogD (pH = 7.4): -5.8570914
• Log P: -1.6885355
• Molar Refractivity: 45.4132 cm^3
• Polarizability: 13.287012 Å^3
• Polar Surface Area: 96.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.93
• LOG S: -1.57
• Solubility (Water): 4.52e+00 g/l

DETAILS

DrugBank - DB04197

Drug information: experimental