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

HCID 19063674CAS 173459-53-5

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Basic information

Standard SMILES: CC(C)(C)OC(=O)n1ncc2cccc(N)c21
InChIKey: HNOIGXWKRHPKMS-UHFFFAOYSA-N
Molecular formula: C12H15N3O2
Average molar mass: 233.27 g/mol
Monoisotopic mass: 233.11642672

Names & identifiers

Preferred name: tert-Butyl 7-amino-1H-indazole-1-carboxylate
IUPAC: tert-butyl 7-aminoindazole-1-carboxylate
English name: 1H-Indazole-1-carboxylic acid, 7-aMino-, 1,1-diMethylethyl ester
Molecular formula: C12H15N3O2
Molecular weight: 233.27

Names & synonyms

173459-53-5tert-Butyl 7-amino-1H-indazole-1-carboxylateDTXSID30597736RefChem:894463DTXCID40548496tert-butyl 7-aminoindazole-1-carboxylateMFCD128277681-BOC-7-AMINOINDAZOLE1H-INDAZOLE-1-CARBOXYLIC ACID, 7-AMINO-, 1,1-DIMETHYLETHYL ESTER1-BOC-1H-INDAZOL-7-AMINE7-Amino-1H-indazole, N1-BOC protectedtert-Butyl7-amino-1H-indazole-1-carboxylate

Show more names

Belumosudil Mesylate Impurity 1071H-Indazole-1-carboxylic acid, 7-aMino-, 1,1-diMethylethyl e...

SCHEMBL8708836HNOIGXWKRHPKMS-UHFFFAOYSA-N1-Boc-7-aminoindazole, AldrichCPRAKOS0160046397-Amino-1-tert-butoxycarbonyl-indazolePB28454AS-50929SY098812

Database identifiers

CAS: 173459-53-5
PubChem CID: 19063674
DTXSID: DTXSID30597736
EC Number: 110-777-9

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 301

Physicochemical properties

Boiling point: 395.3 · 395.3±34.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 2.95 · 2.95±0.10(Predicted)
form: solid
Appearance: Yellow to orange Solid
InChI: 1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-8(7-14-15)5-4-6-9(10)13/h4-7H,13H2,1-3H3
InChIKey: HNOIGXWKRHPKMS-UHFFFAOYSA-N
SMILES: NC1=C2C(C=NN2C(OC(C)(C)C)=O)=CC=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H331
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Danger
Symbol(GHS): GHS06
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H311-H331
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501