2-methyl-5-nitro-2H-indazole

• ChemBase ID: 39709
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(ccc2c(c1)cn(n2)C)[N+](=O)[O-]
• Canonical SMILES: Cn1nc2c(c1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9-10/h2-5H,1H3
• InChIKey: IWPBWVZEOVCZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitro-2H-indazole
• IUPAC Traditional name: 2-methyl-5-nitroindazole
• Synonyms: 2-Methyl-5-nitro-2H-indazole; 2-Methyl-5-nitro-2H-indazole; 2-甲基-5-硝基-2H-吲唑

Database IDs

• CAS Number: 5228-48-8
• MDL Number: MFCD00051809
• Beilstein Number: 167044
• PubChem SID: 161003016
• PubChem CID: 97550

CALCULATED PROPERTIES

• Polarizability: 18.27169 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7164121
• LogD (pH = 7.4): 1.7164171
• Log P: 1.7164172
• Molar Refractivity: 57.3601 cm^3

PROPERTIES

Physical Property

• Melting Point: 126-132°C; 130 - 132 °C; 130-132°C

Safety Information

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

Product Information

• Purity: >95%; 97%; 98%; 98+%