5-Nitroindazole

HCID 21501CAS 5401-94-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey
WSGURAYTCUVDQL-UHFFFAOYSA-N
Molecular formula
C7H5N3O2
Average molar mass
163.13 g/mol
Monoisotopic mass
163.0381764

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-Nitroindazol5-Nitroindazoles5-Nitroindazole>1H-Indazole,5-nitro-
MFCD000056935-nitro-indazoleCHEMBL1653725-NITRO-1H-BENZOPYRAZOLE65750-01-85NICCRIS 4134NSC 5032

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

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
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.
Sealed in dry,Room Temperature
pka
11.71 · 11.71±0.40(Predicted)
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 2 items

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

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东轩德医药科技有限公司18866891188 · [email protected]

Related reactions

114 records
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Linked notes

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