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100596-38-1 | 1,3-Benzenedicarboxylic acid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1,3-dimethyl ester
CAS No: 100596-38-1 Catalog No: AG0002F5 MDL No:
Product Description
Catalog Number:
AG0002F5
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1,3-dimethyl ester
CAS Number:
100596-38-1
Molecular Formula:
C18H17NO7
Molecular Weight:
359.3301
IUPAC Name:
dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate
InChI:
InChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
InChI Key:
XPNBOEYBQIADSG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)N)Oc1cc(cc(c1)C(=O)OC)C(=O)OC
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.101g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
359.334g/mol
Monoisotopic Mass:
359.101g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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