4-(hydroxymethyl)benzene-1-carboximidamide

• ChemBase ID: 2313
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: NC(=N)c1ccc(CO)cc1
• Canonical SMILES: OCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)
• InChIKey: WHMKAFNJMLEDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)benzene-1-carboximidamide
• IUPAC Traditional name: @4-(hydroxymethyl)benzamidine
• Synonyms: 4-(Hydroxymethyl)Benzamidine

Database IDs

• PubChem SID: 160965765; 46506913
• PubChem CID: 448513

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966301
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2889743
• LogD (pH = 7.4): -2.2796617
• Log P: 0.12636453
• Molar Refractivity: 54.5464 cm^3
• Polarizability: 16.472107 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.18
• LOG S: -2.11
• Solubility (Water): 1.18e+00 g/l

DETAILS

DrugBank - DB02585

Drug information: experimental