1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate

C₁₄H₁₈BrNO₂CAS 893566-74-0312.21 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₄H₁₈BrNO₂
Molar mass: 312.21 g/mol
Exact mass: 311.0521 Da
logP: 3.74Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

893566-74-0

SMILES

CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1

InChIKey

SZIPGDGOBMFCEH-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3

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Names and synonyms

5 names

2(1H)-Isoquinolinecarboxylic acid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
6-Bromo-2-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline
tert-Butyl-6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

Work with 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Boc-5-bromoisoindoline201940-08-181 % similar tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-974 % similar 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-970 % similar tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-563 % similar tert-Butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate949922-62-762 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-760 % similar tert-Butyl 4-(4-bromophenyl)piperazine-1-carboxylate352437-09-355 % similar tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate230301-11-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-9 tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-0

Elsewhere

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