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197774-66-6 | 1H-Pyrrole-3-carboxylic acid, 4-(4-pyridinyl)-, ethyl ester
CAS No: 197774-66-6 Catalog No: AG002B0I MDL No:MFCD08706465
Product Description
Catalog Number:
AG002B0I
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 4-(4-pyridinyl)-, ethyl ester
CAS Number:
197774-66-6
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD08706465
IUPAC Name:
ethyl 4-pyridin-4-yl-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-14-7-10(11)9-3-5-13-6-4-9/h3-8,14H,2H2,1H3
InChI Key:
JPDVHPANJIDEHD-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c[nH]cc1c1ccncc1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Antimycobacterial pyrroles: synthesis, anti-Mycobacterium tuberculosis activity and QSAR studies. | Bioorganic & medicinal chemistry 20000601 |
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