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1632-19-5 | 1H-Pyrrole-2,5-dicarboxylic acid, 3,4-dihydroxy-, 2,5-dimethyl ester
CAS No: 1632-19-5 Catalog No: AG001TV6 MDL No:MFCD00276587
Product Description
Catalog Number:
AG001TV6
Chemical Name:
1H-Pyrrole-2,5-dicarboxylic acid, 3,4-dihydroxy-, 2,5-dimethyl ester
CAS Number:
1632-19-5
Molecular Formula:
C8H9NO6
Molecular Weight:
215.1602
MDL Number:
MFCD00276587
IUPAC Name:
dimethyl 3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
InChI:
InChI=1S/C8H9NO6/c1-14-7(12)3-5(10)6(11)4(9-3)8(13)15-2/h9-11H,1-2H3
InChI Key:
QCPBGHYMHYWRHG-UHFFFAOYSA-N
SMILES:
COC(=O)c1[nH]c(c(c1O)O)C(=O)OC
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.043g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
215.161g/mol
Monoisotopic Mass:
215.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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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