6-nitroindazole

• ChemBase ID: 2803
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [O-][N+](=O)c1ccc2c[nH]nc2c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
• InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroindazole; 6-nitro-1H-indazole
• IUPAC Traditional name: @6-nitroindazole; 6-nitroindazole; indazole,6-nitro
• Synonyms: 6-Nitroindazole; 6-Nitroindazole; 6-Nitro-1H-indazole; 6-Nitro-1H-indazole; 6-硝基吲唑; 6-硝基-1H-吲唑

Database IDs

• CAS Number: 7597-18-4
• EC Number: 231-500-9
• MDL Number: MFCD00005695
• Beilstein Number: 7812
• PubChem SID: 24897520; 46504479; 160966251
• PubChem CID: 24239

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.92997
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76223105
• LogD (pH = 7.4): 0.7622403
• Log P: 0.7622404
• Molar Refractivity: 41.8201 cm^3
• Polarizability: 16.21358 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.74
• LOG S: -1.56
• Solubility (Water): 4.48e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 179-182°C; 180-182 °C(lit.); 180-182°C

Safety Information

• Storage Warning: Harmful/Irritant/Carcinogenic/Mutagenic
• RTECS: NK7962100
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 36/37/38-68
• Safety Statements: 26-27-36/37/39; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H341-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

MP Biomedicals - 05210321

MP Biomedicals Rare Chemical collection

DrugBank - DB03100

Drug information: experimental

Sigma Aldrich - N17513

Packaging
100 g in poly bottle