7-nitro-1H-indazole

• ChemBase ID: 1960
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [O-][N+](=O)c1cccc2c[nH]nc12
• Canonical SMILES: [O-][N+](=O)c1cccc2c1n[nH]c2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
• InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1H-indazole; 7-nitroindazole
• IUPAC Traditional name: 7-nitroindazole; @7-nitroindazole
• Synonyms: 7-Nitroindazole; 7-Nitro-1H-indazole; 7-Nitro-1H-indazole; 7-Nitroindazole; 7-NI; 7-Nitro-1H-Indazole; 7-硝基吲唑

Database IDs

• CAS Number: 2942-42-9; 2942-43-9
• EC Number: 220-934-4
• MDL Number: MFCD00022789
• Beilstein Number: 6809
• PubChem SID: 24278047; 160965415; 46504896
• PubChem CID: 1893
• CHEMBL: 247378
• Chemspider ID: 1821
• Wikipedia Title: 7-Nitroindazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2362792
• LogD (pH = 7.4): 1.2354019
• Log P: 1.2362919
• Molar Refractivity: 42.3936 cm^3
• Polarizability: 16.51589 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -1.49
• Solubility (Water): 5.24e+00 g/l

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan to Pale Orange Solid
• Melting Point: 175-182°C; 177 - 179 °C; 177 - 179°C; 177-179°C; 184-189°C; 186-187°C
• Hydrophobicity(logP): 1.728

Safety Information

• Storage Condition: -20°C; -20°C Freezer
• Storage Warning: IRRITANT; Toxic/Carcinogenic/Teratogenic/Store at -20°C
• RTECS: NK7962200
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38-68; 60-40
• Safety Statements: 26-36/37; 53-22-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H351-H360; H341-H315-H319-H335
• GHS Precautionary statements: P201-P281-P301 + P310-P305 + P351 + P338-P308 + P313; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)rat ... Nos1(24598)

Product Information

• Purity: ≥97%; >95%; ≥98%; 95%; 98%

DETAILS

MP Biomedicals - 05217086

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02159790

Purity: >97%
Inhibitor of nitric oxide synthase.

DrugBank - DB02207

Drug information: experimental

Sigma Aldrich - N7778

Biochem/physiol Actions
Selective inhibitor of nitric oxide synthase from mouse brain.

Toronto Research Chemicals - N496250

A potent, selective brain inhibitor of mouse cerebellar Nitric Oxide Synthase.

REFERENCES

• Moore, et al., Brit. J. Pharm. , 110 : 219 (1993).
• Garthwaite, J., et al.: Trends Neurosci., 14, 60 (1991)
• Moore, P.K., et al.: Br. J. Pharmacol., 108, 296 (1993)