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88072-06-4 | Benzoic acid, 3-[(3-bromo-1-oxopropyl)amino]-4-methyl-, methyl ester
CAS No: 88072-06-4 Catalog No: AG004HUM MDL No:
Product Description
Catalog Number:
AG004HUM
Chemical Name:
Benzoic acid, 3-[(3-bromo-1-oxopropyl)amino]-4-methyl-, methyl ester
CAS Number:
88072-06-4
Molecular Formula:
C12H14BrNO3
Molecular Weight:
300.1485
IUPAC Name:
methyl 3-(3-bromopropanoylamino)-4-methylbenzoate
InChI:
InChI=1S/C12H14BrNO3/c1-8-3-4-9(12(16)17-2)7-10(8)14-11(15)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChI Key:
GFBYUPUPUFOZBX-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1NC(=O)CCBr)C(=O)OC
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.016g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.152g/mol
Monoisotopic Mass:
299.016g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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