1-(3-hydroxypropyl)guanidine

• ChemBase ID: 3295
• Molecular Formular: C4H11N3O
• Molecular Mass: 117.14964
• Monoisotopic Mass: 117.09021199
• SMILES: NC(=N)NCCCO
• Canonical SMILES: NC(=N)NCCCO
• InChI: InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)
• InChIKey: JDXXTKLHHZMVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)guanidine
• IUPAC Traditional name: 1-(3-hydroxypropyl)guanidine
• Synonyms: Guanidine-3-Propanol

Database IDs

• PubChem SID: 46507636; 160966737
• PubChem CID: 448503; 448504

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933216
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.004822
• LogD (pH = 7.4): -4.004119
• Log P: -1.5893719
• Molar Refractivity: 41.7911 cm^3
• Polarizability: 11.758041 Å^3
• Polar Surface Area: 82.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.74
• LOG S: 0.15
• Solubility (Water): 2.19e+02 g/l

DETAILS

DrugBank - DB03637

Drug information: experimental