CAS 1753-62-4 | 2(1H)-Pyridinone, 1-(phenylmethyl)- | CAS Number 1753-62-4

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1753-62-4 | 2(1H)-Pyridinone, 1-(phenylmethyl)-

CAS No: 1753-62-4 Catalog No: AG0020VQ MDL No:MFCD00462400

Product Description

Catalog Number:

AG0020VQ

Chemical Name:

2(1H)-Pyridinone, 1-(phenylmethyl)-

CAS Number:

1753-62-4

Molecular Formula:

C12H11NO

Molecular Weight:

185.2218

MDL Number:

MFCD00462400

IUPAC Name:

1-benzylpyridin-2-one

InChI:

InChI=1S/C12H11NO/c14-12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-9H,10H2

InChI Key:

MYZVUSAIFXIGNC-UHFFFAOYSA-N

SMILES:

O=c1ccccn1Cc1ccccc1

NSC Number:

54572

Properties

Complexity:

262

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

185.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

185.226g/mol

Monoisotopic Mass:

185.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

20.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity.	Journal of molecular graphics & modelling 20120601
Toward prediction of alkane/water partition coefficients.	Journal of medicinal chemistry 20080710