CAS 1173155-30-0 tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate (HCID 57950374)

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Basic information

CAS: 1173155-30-0
Standard SMILES: CC(C)(C)OC(=O)N1CCc2[nH]c3cc(Br)ccc3c2C1
InChIKey: WJPASNZIMQXVHJ-UHFFFAOYSA-N
Molecular formula: C16H19BrN2O2
Average molar mass: 351.24 g/mol

Names & identifiers

Preferred name: tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
IUPAC: tert-butyl 7-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
English name: tert-butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate
Molecular formula: C16H19BrN2O2
Molecular weight: 351.24

Names & synonyms

1173155-30-0Tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylatetert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido(4,3-b)indole-2-carboxylateRefChem:894488881-460-7tert-Butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylateMFCD213646297-Bromo-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl esterSCHEMBL3475272SCHEMBL29983936WJPASNZIMQXVHJ-UHFFFAOYSA-Ntert-butyl7-Bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate

Show more names

2H-Pyrido[4,3-b]indole-2-carboxylic acid, 7-bromo-1,3,4,5-tetrahydro-, 1,1-dimet…2H-Pyrido[4,3-b]indole-2-carboxylic acid, 7-bromo-1,3,4,5-tetrahydro-, 1,1-dimethylethyl ester

SB31002DB-174057CS-0062534D73221F6099532-Boc-7-Bromo-1,3,4,5-tetrahydro-pyrido[4,3-b]indolet-Butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylatetert-butyl 7-bromanyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 410

Physicochemical properties

Boiling point: 468.1 · 468.1±45.0 °C(Predicted)
Density: 1.444 · 1.444±0.06 g/cm3(Predicted)
pka: 16.48 · 16.48±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H302-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362