1-hydroxy-3-(propan-2-yl)guanidine

• ChemBase ID: 1903
• Molecular Formular: C4H11N3O
• Molecular Mass: 117.14964
• Monoisotopic Mass: 117.09021199
• SMILES: CC(C)NC(=N)NO
• Canonical SMILES: ONC(=N)NC(C)C
• InChI: InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)
• InChIKey: OITVEDMMUMUWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(propan-2-yl)guanidine
• IUPAC Traditional name: 1-hydroxy-3-isopropylguanidine
• Synonyms: N-Isopropyl-N'-Hydroxyguanidine

Database IDs

• PubChem SID: 46505994; 160965358
• PubChem CID: 447029

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819669
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5390484
• LogD (pH = 7.4): -2.4940355
• Log P: -0.12419503
• Molar Refractivity: 52.0582 cm^3
• Polarizability: 11.758041 Å^3
• Polar Surface Area: 68.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.48
• LOG S: -1.4
• Solubility (Water): 4.64e+00 g/l

DETAILS

DrugBank - DB02143

Drug information: experimental