chempirical

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
OONSBr
Aryl halideCarbamate

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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