CAS 26180-28-9 | Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)- | CAS Number 26180-28-9

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26180-28-9 | Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-

CAS No: 26180-28-9 Catalog No: AG002S3V MDL No:MFCD00453922

Product Description

Catalog Number:

AG002S3V

Chemical Name:

Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-

CAS Number:

26180-28-9

Molecular Formula:

C13H13NO2

Molecular Weight:

215.2478

MDL Number:

MFCD00453922

IUPAC Name:

3-(2,5-dimethylpyrrol-1-yl)benzoic acid

InChI:

InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)

InChI Key:

NJPUZFUOUGTNOV-UHFFFAOYSA-N

SMILES:

OC(=O)c1cccc(c1)n1c(C)ccc1C

Properties

Complexity:

257

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

215.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

215.252g/mol

Monoisotopic Mass:

215.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

42.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
A comprehensive strategy to discover inhibitors of the translesion synthesis DNA polymerase κ.	PloS one 20120101
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41.	Journal of medicinal chemistry 20081225
Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening.	Journal of medicinal chemistry 20081023
Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors.	Bioorganic & medicinal chemistry 20080315