1-[4-(hydroxymethyl)phenyl]guanidine

• ChemBase ID: 4554
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=N)(Nc1ccc(cc1)CO)N
• Canonical SMILES: OCc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
• InChIKey: JAFHTIHHRCEJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(hydroxymethyl)phenyl]guanidine
• Synonyms: 1-[4-(hydroxymethyl)phenyl]guanidine

Database IDs

• PubChem SID: 99443371; 160967986
• PubChem CID: 17975425

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101105
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2347503
• LogD (pH = 7.4): -2.174903
• Log P: 0.17988907
• Molar Refractivity: 59.0077 cm^3
• Polarizability: 17.624403 Å^3
• Polar Surface Area: 82.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.3
• LOG S: -2.28
• Solubility (Water): 8.58e-01 g/l

DETAILS

DrugBank - DB06900

Drug information: experimental