N-Boc-5-bromoisoindoline

C₁₃H₁₆BrNO₂CAS 201940-08-1298.18 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₃H₁₆BrNO₂
Molar mass: 298.18 g/mol
Exact mass: 297.0364 Da
logP: 3.70Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% 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

201940-08-1

SMILES

CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)Br

InChIKey

GOKHEUCWNVPUSC-UHFFFAOYSA-N

InChI

InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

tert-Butyl 5-bromoisoindoline-2-carboxylate

Work with N-Boc-5-bromoisoindoline

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

tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-081 % similar 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-081 % similar tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-958 % similar tert-Butyl 4-(4-bromophenyl)piperazine-1-carboxylate352437-09-357 % similar 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-955 % similar tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-555 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-752 % similar 1-Boc-4-(4-bromo-phenylamino)-piperidine443998-65-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinone129722-34-5

Elsewhere

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