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Home > Bromides > 1000577-96-7
1000577-96-7 | Thieno[3,4-c]pyridine-5(4H)-carboxylic acid, 1-bromo-6,7-dihydro-, 1,1-dimethylethyl ester
CAS No: 1000577-96-7 Catalog No: AG0000RJ MDL No:MFCD09878702
Product Description
Catalog Number:
AG0000RJ
Chemical Name:
Thieno[3,4-c]pyridine-5(4H)-carboxylic acid, 1-bromo-6,7-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1000577-96-7
Molecular Formula:
C12H16BrNO2S
Molecular Weight:
318.2299
MDL Number:
MFCD09878702
IUPAC Name:
tert-butyl 1-bromo-6,7-dihydro-4H-thieno[3,4-c]pyridine-5-carboxylate
InChI:
InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-9-8(6-14)7-17-10(9)13/h7H,4-6H2,1-3H3
InChI Key:
JEEOINMLTRTGRF-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)csc2Br)OC(C)(C)C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.009g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.229g/mol
Monoisotopic Mass:
317.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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