2-(5-nitro-1H-indazol-1-yl)ethan-1-ol

• ChemBase ID: 53186
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c1(ccc2c(c1)cnn2CCO)[N+](=O)[O-]
• Canonical SMILES: OCCn1ncc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c13-4-3-11-9-2-1-8(12(14)15)5-7(9)6-10-11/h1-2,5-6,13H,3-4H2
• InChIKey: ARJLAPREGBZGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1H-indazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-nitroindazol-1-yl)ethanol
• Synonyms: 2-(5-Nitro-1H-indazol-1-yl)ethanol

Database IDs

• CAS Number: 1056619-14-7
• MDL Number: MFCD14708234
• PubChem SID: 162057949
• PubChem CID: 46835744

CALCULATED PROPERTIES

• Acid pKa: 15.392843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66986275
• LogD (pH = 7.4): 0.6698659
• Log P: 0.6698659
• Molar Refractivity: 63.9019 cm^3
• Polarizability: 20.746977 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%