CAS 126208-61-5 3-tert-butyl-1-phenyl-1H-pyrazol-5-amine (HCID 770634)

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Basic information

CAS: 126208-61-5
Standard SMILES: CC(C)(C)c1cc(N)n(-c2ccccc2)n1
InChIKey: GFWSTBBSSBVVQP-UHFFFAOYSA-N
Molecular formula: C13H17N3
Average molar mass: 215.29 g/mol
Monoisotopic mass: 215.14224754

Names & identifiers

Preferred name: 3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
IUPAC: 3-tert-butyl-1-phenylpyrazol-5-amine
English name: 5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine
Molecular formula: C13H17N3
Molecular weight: 215.29

Names & synonyms

126208-61-53-tert-butyl-1-phenyl-1H-pyrazol-5-amineDTXSID00354373RefChem:505353DTXCID70305433674-883-15-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine3-(tert-Butyl)-1-phenyl-1H-pyrazol-5-amine5-tert-butyl-2-phenylpyrazol-3-amine5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylaminMFCD020915355-amino-3-tert-butyl-1-phenylpyrazole

Show more names

BUTTPARK 30\09-715-tert-butyl-2-phenyl-3-pyrazolamine3-(1,1-Dimethylethyl)-1-phenyl-1H-pyrazol-5-amineJR-13712, 3-Tert-butyl-1-phenyl-1H-pyrazol-5-amine, 98%

1H-PYRAZOL-5-AMINE, 3-(1,1-DIMETHYLETHYL)-1-PHENYL-EN300-05298BAS 070999125-tert-butyl-2-phenyl-pyrazol-3-amineEnamine_005580SCHEMBL1264553SCHEMBL27640759GFWSTBBSSBVVQP-UHFFFAOYSA-N

Database identifiers

CAS: 126208-61-5
PubChem CID: 770634
DTXSID: DTXSID00354373
EC Number: 674-883-1

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 59 · 59-61°C
Boiling point: 356.3 · 356.3±30.0 °C(Predicted)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
pka: 3.96 · 3.96±0.10(Predicted)
form: solid
InChI: 1S/C13H17N3/c1-13(2,3)11-9-12(14)16(15-11)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
InChIKey: GFWSTBBSSBVVQP-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(N)n(n1)-c2ccccc2
CAS DataBase Reference: 126208 · 126208-61-5(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.