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3-benzylpyridine - Compound Summary (CID 12112)

inducer of hepatic microsomal cytochrome P450


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances



Depositor-Supplied Synonyms: (Total: 10)
Sort:
3-BENZYLPYRIDINE
Pyridine, 3-(phenylmethyl)-
CID12112
NSC35531
EINECS 210-661-9
ZINC01051780
TL8004032
InChI=1/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H
620-95-1
69966-54-7


Properties Computed from Structure:
Molecular Weight169.22244 [g/mol]
Molecular FormulaC12H11N
XLogP32.8
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count2
Exact Mass169.089149
MonoIsotopic Mass169.089149
Topological Polar Surface Area12.9
Heavy Atom Count13
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 3-(phenylmethyl)pyridine
Canonical SMILES: C1=CC=C(C=C1)CC2=CN=CC=C2
InChI: InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2
InChIKey: UUCLVSDUMKMBSM-UHFFFAOYSA-N


Compound Information:
CID 12112   
Create Date: 2005-03-27


Similar Compounds: 4036 Links
Similar Conformers: 3433 Links    View Conformers


Substance Information:
Substances:
    All: 16 Links
    Same structure: 14 Links
    Mixture: 2 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 8159003 - External ID: 12112
   NextBio ( 1 )
SID 50197939 - External ID: 12112

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56275887 - External ID: 5911

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14992486 - External ID: 00508665

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3138305 - External ID: Hk^@@@rQIPjIHjtp@h@@@@
   ChemSynthesis ( 1 )
SID 56275887 - External ID: 5911
   NIST ( 1 )
SID 10430813 - External ID: 1472302448
   NIST Chemistry WebBook ( 1 )
SID 10530257 - External ID: 1472302448
   NMRShiftDB ( 1 )
SID 839384 - External ID: 20027615

Substance Vendors: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3138305 - External ID: Hk^@@@rQIPjIHjtp@h@@@@
   ChemSpider ( 2 )
SID 29280369 - External ID: 11615
SID 38603208 - External ID: 15869656
   ChemSynthesis ( 1 )
SID 56275887 - External ID: 5911
   ZINC ( 1 )
SID 1545098 - External ID: ZINC01051780

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 6699956 - External ID: 4985978
   ZINC ( 1 )
SID 1545098 - External ID: ZINC01051780

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 155427 - External ID: 000620951
     

2D

3D
Compound ID12112
Molecular Weight169.22244 [g/mol]
Molecular FormulaC12H11N
XLogP32.8
H-Bond Donor0
H-Bond Acceptor1


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