CAS 2051-97-0 | 1H-Pyrrole, 1-(phenylmethyl)- | CAS Number 2051-97-0

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2051-97-0 | 1H-Pyrrole, 1-(phenylmethyl)-

CAS No: 2051-97-0 Catalog No: AG0029UO MDL No:MFCD00963301

Product Description

Catalog Number:

AG0029UO

Chemical Name:

1H-Pyrrole, 1-(phenylmethyl)-

CAS Number:

2051-97-0

Molecular Formula:

C11H11N

Molecular Weight:

157.2117

MDL Number:

MFCD00963301

IUPAC Name:

1-benzylpyrrole

InChI:

InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2

InChI Key:

FNEQHKCQXDKYEO-UHFFFAOYSA-N

SMILES:

c1ccc(cc1)Cn1cccc1

EC Number:

218-137-1

Properties

Complexity:

121

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

157.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

157.216g/mol

Monoisotopic Mass:

157.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

4.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7

Literature

Title	Journal
Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors.	Bioorganic & medicinal chemistry 20080315
An efficient synthesis of N3,4-diphenyl-5-(4-fluorophenyl)-2-isopropyl-1H-3-pyrrolecarboxamide, a key intermediate for atorvastatin synthesis.	Bioorganic & medicinal chemistry letters 20040105