tert-Butyl 7-nitro-1H-indazole-1-carboxylate

HCID 15606021CAS 173459-52-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)n1ncc2cccc([N+](=O)[O-])c21
InChIKey
VOUMSIADDMSXLP-UHFFFAOYSA-N
Molecular formula
C12H13N3O4
Average molar mass
263.25 g/mol
Monoisotopic mass
263.0906059

Names & identifiers

Preferred name
tert-Butyl 7-nitro-1H-indazole-1-carboxylate
IUPAC
tert-butyl 7-nitroindazole-1-carboxylate
English name
1H-Indazole-1-carboxylic acid,7-nitro-,1,1-dimethylethyl ester
Molecular formula
C12H13N3O4
Molecular weight
263.25

Names & synonyms

tert-Butyl 7-nitro-1H-indazole-1-carboxylate173459-52-4Tert-butyl 7-nitroindazole-1-carboxylate1H-Indazole-1-carboxylic acid, 7-nitro-, 1,1-dimethylethyl estertert-Butyl7-nitro-1H-indazole-1-carboxylateSCHEMBL8708200DTXSID10575618VOUMSIADDMSXLP-UHFFFAOYSA-N1H-INDAZOLE-1-CARBOXYLIC ACID,7-NITRO-,1,1-DIMETHYLETHYL ESTERAKOS0160033537-Nitro-1-tert-butoxycarbonyl-indazoleF18349
Show more names
Belumosudil Mesylate Impurity 106

Database identifiers

CAS
173459-52-4
PubChem CID
15606021
DTXSID
DTXSID10575618
Nikkaji
J2.388.177B

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
89.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
19

Physicochemical properties

Boiling point
406.1 · 406.1±37.0 °C(Predicted)
Density
1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
-3.89 · -3.89±0.30(Predicted)

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers7 total

北京科迈启医药科技有限公司15910349257 15910349257 · [email protected]
北京零式京安科技有限责任公司10-61256048 13810278579 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
河北唯特医药科技有限公司13180081292 13180081292 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

Loading…