CAS 78648-27-8 | 2-(Pyrrolidin-1-yl);benzoic acid | CAS Number 78648-27-8

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78648-27-8 | 2-(Pyrrolidin-1-yl);benzoic acid

CAS No: 78648-27-8 Catalog No: AG003EPW MDL No:MFCD09035985

Product Description

Catalog Number:

AG003EPW

Chemical Name:

2-(Pyrrolidin-1-yl);benzoic acid

CAS Number:

78648-27-8

Molecular Formula:

C11H13NO2

Molecular Weight:

191.2264

MDL Number:

MFCD09035985

IUPAC Name:

2-pyrrolidin-1-ylbenzoic acid

InChI:

InChI=1S/C11H13NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14)

InChI Key:

SSALRORMOVCZTK-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccccc1N1CCCC1

Properties

Complexity:

211

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

191.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

191.23g/mol

Monoisotopic Mass:

191.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

40.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity.	Bioorganic & medicinal chemistry 20120715
Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: modifications of essential pyrrolidinone ring substituents.	Bioorganic & medicinal chemistry 20030703