tert-Butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate

C₁₂H₁₆BrNO₂SCAS 949922-62-7318.23 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₂H₁₆BrNO₂S
Molar mass: 318.23 g/mol
Exact mass: 317.0085 Da
logP: 3.80Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 3
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 the 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

949922-62-7

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)Br

InChIKey

ALVKHVFHUNINLV-UHFFFAOYSA-N

InChI

InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-9-8(7-14)6-10(13)17-9/h6H,4-5,7H2,1-3H3

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Names and synonyms

1 names

tert-Butyl 2-bromo-6,7-dihydrothieno[3,2-C]pyridine-5(4H)carboxylate

Work with tert-Butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate

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

1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-062 % similar tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-059 % similar tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate158984-83-956 % similar 6-Amino-2-N-boc-1,2,3,4-tetrahydro-isoquinoline164148-92-956 % similar tert-Butyl 2-bromo-6,7-dihydrothiazolo[5,4-C]pyridine-5(4H)-carboxylate365996-06-156 % similar tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate230301-11-854 % similar tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-553 % similar 1,1-Dimethylethyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate365996-05-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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