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81937-41-9 | Benzoic acid, 2-[(1,3-dioxobutyl)amino]-, methyl ester
CAS No: 81937-41-9 Catalog No: AG005GB3 MDL No:MFCD00121203
Product Description
Catalog Number:
AG005GB3
Chemical Name:
Benzoic acid, 2-[(1,3-dioxobutyl)amino]-, methyl ester
CAS Number:
81937-41-9
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
MDL Number:
MFCD00121203
IUPAC Name:
methyl 2-(3-oxobutanoylamino)benzoate
InChI:
InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-6-4-3-5-9(10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChI Key:
ZMRPSFSQZDTZLX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1NC(=O)CC(=O)C
EC Number:
617-273-2
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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