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116035-58-6 | β-Alanine, N-(p-bromophenylsulfonyl)- (6CI)
CAS No: 116035-58-6 Catalog No: AG000BG4 MDL No:MFCD00448265
Product Description
Catalog Number:
AG000BG4
Chemical Name:
β-Alanine, N-(p-bromophenylsulfonyl)- (6CI)
CAS Number:
116035-58-6
Molecular Formula:
C9H10BrNO4S
Molecular Weight:
308.1490
MDL Number:
MFCD00448265
IUPAC Name:
3-[(4-bromophenyl)sulfonylamino]propanoic acid
InChI:
InChI=1S/C9H10BrNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChI Key:
CAZJUADETXHVJK-UHFFFAOYSA-N
SMILES:
OC(=O)CCNS(=O)(=O)c1ccc(cc1)Br
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.951g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
308.146g/mol
Monoisotopic Mass:
306.951g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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