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26631-90-3 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
CAS No: 26631-90-3 Catalog No: AG002TWL MDL No:
Product Description
Catalog Number:
AG002TWL
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
CAS Number:
26631-90-3
Molecular Formula:
C8H10BrNO3S
Molecular Weight:
280.1389
IUPAC Name:
(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI:
InChI=1S/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChI Key:
DAVPSCAAXXVSFU-ALEPSDHESA-N
SMILES:
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)Br
EC Number:
247-856-3
UNII:
6I6JCF8EOE
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
278.956g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.136g/mol
Monoisotopic Mass:
278.956g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Synthesis and biological evaluation of 6-bromo-6-substituted penicillanic acid derivatives as beta-lactamase inhibitors. | Farmaco (Societa chimica italiana : 1989) 20020801 |
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