(5-nitro-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 61364
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: [N+](=O)(c1cc2nc([nH]c2cc1)CO)[O-]
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c12-4-8-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-3,12H,4H2,(H,9,10)
• InChIKey: ZJLPIDVKNQXTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitro-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-nitro-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-nitro-1H-1,3-benzodiazol-2-yl)methanol; (5-Nitro-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 20034-00-8
• MDL Number: MFCD00462582
• PubChem SID: 162027105
• PubChem CID: 3744471

CALCULATED PROPERTIES

• Acid pKa: 10.224254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5029993
• LogD (pH = 7.4): 0.50470513
• Log P: 0.5053049
• Molar Refractivity: 48.4361 cm^3
• Polarizability: 18.997396 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.772
• Hydrophobicity(logP): 0.436

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%