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

• ChemBase ID: 61365
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1c([nH]c2c1cc([N+](=O)[O-])cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)[N+](=O)[O-])O
• InChI: InChI=1S/C9H9N3O3/c1-5(13)9-10-7-3-2-6(12(14)15)4-8(7)11-9/h2-5,13H,1H3,(H,10,11)
• InChIKey: IVFGODDNHJTTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02031502
• PubChem SID: 162027106
• PubChem CID: 3147238

CALCULATED PROPERTIES

• Acid pKa: 10.152162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0720954
• LogD (pH = 7.4): 1.0733707
• Log P: 1.0740691
• Molar Refractivity: 52.93 cm^3
• Polarizability: 20.829494 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.234

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%