2-amino-1,3-benzodiazol-5-ol

• ChemBase ID: 3381
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: Nc1[nH]c2ccc(O)cc2n1
• Canonical SMILES: Oc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
• InChIKey: FNSYWIPPPFVBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 2-amino-1,3-benzodiazol-5-ol
• Synonyms: 2-Amino-5-Hydroxy-Benzimidazole

Database IDs

• PubChem SID: 46505274; 160966822
• PubChem CID: 162636

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0281063
• LogD (pH = 7.4): 1.0189466
• Log P: 1.0283333
• Molar Refractivity: 40.7128 cm^3
• Polarizability: 16.063951 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.32
• LOG S: -1.09
• Solubility (Water): 1.23e+01 g/l

DETAILS

DrugBank - DB03729

Drug information: experimental