5-nitro-1H-indazole

• ChemBase ID: 4105
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [O-][N+](=O)c1ccc2[nH]ncc2c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
• InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indazole; 5-nitroindazole
• IUPAC Traditional name: 1H-indazole, 5-nitro-; @5-nitroindazole; 5-nitroindazole
• Synonyms: 5-Nitroindazole; 5-Nitro-1H-indazole; 5-Nitro-1H-indazole 99%; 5-Nitroindazole; 5-Nitro-1H-indazole; 5-硝基吲唑; 5-硝基-1H-吲唑

Database IDs

• CAS Number: 5401-94-5
• EC Number: 226-451-5
• MDL Number: MFCD00005693
• Beilstein Number: 7936
• PubChem SID: 24897519; 24852977; 46505588; 24886549; 160967538
• PubChem CID: 21501

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.531044
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7622301
• LogD (pH = 7.4): 0.7622403
• Log P: 0.7622404
• Molar Refractivity: 41.8201 cm^3
• Polarizability: 16.211182 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -1.53
• Solubility (Water): 4.76e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 204-208 °C(lit.); 204-208°C; 208-210 °C; 208-211°C

Safety Information

• Storage Warning: Irritant
• RTECS: NK7962000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38-68
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H341-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

MP Biomedicals - 05216351

MP Biomedicals Rare Chemical collection

DrugBank - DB04534

Drug information: experimental

Sigma Aldrich - 216755

Packaging
1 kg in glass bottle
25, 100 g in glass bottle