Tert-butyl (5-(trifluoromethyl)-1H-pyrrolo[2,3-B]pyridin-4-YL)carbamate

HCID 71299166

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Basic information

CAS: 1346447-44-6
Standard SMILES: CC(C)(C)OC(=O)Nc1c(C(F)(F)F)cnc2[nH]ccc12
InChIKey: SKUUJLGZZDOUBE-UHFFFAOYSA-N
Molecular formula: C13H14F3N3O2
Average molar mass: 301.26 g/mol
Monoisotopic mass: 301.10381118

Names & identifiers

Preferred name: Tert-butyl (5-(trifluoromethyl)-1H-pyrrolo[2,3-B]pyridin-4-YL)carbamate
IUPAC: tert-butyl N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
English name: tert-Butyl (5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridin-4-yl)carbamate
Molecular formula: C13H14F3N3O2
Molecular weight: 301.26

Names & synonyms

1346447-44-6TERT-BUTYL (5-(TRIFLUOROMETHYL)-1H-PYRROLO[2,3-B]PYRIDIN-4-YL)CARBAMATEMFCD20487140tert-butyl N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamatetert-Butyl (5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridin-4-yl)carbamatetert-Butyl(5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)carbamatetert-Butyl [5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamateDTXSID001117808CS-0209411tert-Butyl (5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate, AldrichCPRCarbamic acid, N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-, 1,1-dimethylethyl ester

Database identifiers

CAS: 1346447-44-6
PubChem CID: 71299166
DTXSID: DTXSID001117808

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 67 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 395

Physicochemical properties

Density: 1.384 · 1.384±0.06 g/cm3(Predicted)
pka: 10.92 · 10.92±0.43(Predicted)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310+P330-P405-P501
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
Hazard statements: H301
Precautionary statements: P264-P270-P301+P310+P330-P405-P501

Chemistry & industry

Suppliers3 total

A.J Chemicals[email protected]

MATRIX[email protected]

SIGMAALDRICH—

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