1-methyl-5-nitro-1H-indazole

• ChemBase ID: 39708
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(ccc2c(c1)cnn2C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cnn2C
• InChI: InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
• InChIKey: JHPMRMBDPINHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 1-methyl-5-nitroindazole
• Synonyms: 1-Methyl-5-nitro-1H-indazole; 1-Methyl-5-nitro-1H-indazole; 1-甲基-5-硝基-1H-吲唑

Database IDs

• CAS Number: 5228-49-9
• EC Number: 000-000-0
• MDL Number: MFCD01318163
• Beilstein Number: 168080
• PubChem SID: 161003015
• PubChem CID: 280211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3599644
• LogD (pH = 7.4): 1.359968
• Log P: 1.359968
• Molar Refractivity: 57.6096 cm^3
• Polarizability: 18.264484 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C; 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 98%; 98+%