5-Nitroindazole
Basic information
- CAS
5401-94-5- Standard SMILES
O=[N+]([O-])c1ccc2[nH]ncc2c1- InChIKey
WSGURAYTCUVDQL-UHFFFAOYSA-N- Molecular formula
- C7H5N3O2
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.03817641
Names & identifiers
- Preferred name
- 5-Nitroindazole
- IUPAC
- 5-nitro-1H-indazole
- English name
- 5-Nitroindazole
- Molecular formula
- C7H5N3O2
- Molecular weight
- 163.13
Names & synonyms
5-Nitroindazole5-Nitro-1H-indazole5401-94-51H-INDAZOLE, 5-NITRO-DTXSID5049316235Y7P37ZDNSC-5032DTXCID4029272RefChem:103267226-451-55-nitro-1H-indazol5-nitro-2H-indazole
Show more names
3-(METHYLAMINO)-1-PHENYLPROPAN-1-OLN-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE3-METHYLAMINO-1-PHENYLPROPANOL5-Nitroindazoles5-Nitroindazole>1H-Indazole,5-nitro-
MFCD000056935-Nitroindazol5-nitro-indazole5-nitro-IH-indazole4lm0NITROINDAZOLE, 5-INDAZOLE, 5-NITRO-CHEMBL165372
Database identifiers
- CAS
5401-94-5- PubChem CID
- 21501
- DTXSID
DTXSID5049316- ChEMBL
CHEMBL165372- UNII
- 235Y7P37ZD
- EC Number
- 226-451-5
- Nikkaji
- J2.232B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.68
Solubility14.2 [ug/mL] (The mean of the results at pH 7.4)
Vapor Pressure0.0000128 [mmHg]
Physical DescriptionYellow odorless powder; [Eastman Kodak MSDS]
Physicochemical properties
- Melting point
- 207 °C · 207 °C
- Boiling point
- 383.3 · 383.3±15.0 °C(Predicted)
- Density
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- storage temp.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.
Warning
H302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1H-Indazole, 5-nitro-
1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause transient irritation; NOAEL for 12-day oral study of rats = 81 mg/kg/day; [Eastman Kodak MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NK7962000
- hs_code
- 29339990
- risk_code
- 22-36/37/38-68-36-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
Chemistry & industry
Uses & manufacturing
UsesPossesses antifungal activity; [REPROTOX]
General Manufacturing Information1H-Indazole, 5-nitro-: ACTIVE
Applications
Uses5-Nitroindazole inhibits citrulline formation by Ca2+-calmodulin (CaM)-dependent nitric oxide synthase from bovine brain. Nitration of 5-nitroindazole with nitric acid and acetic anhydride yields 3,5-dintroindazole and 2,5-dinitroindazole.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
114 records
Compound notes
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