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» Compound Summary
3-benzylpyridine -
Compound Summary
(CID
12112
)
inducer of hepatic microsomal cytochrome P450
Table of Contents
Drug and Chemical Information
Safety and Toxicology
Synonyms
Properties
Descriptors
Compound Information
Substance Information
Category
Exports
Drug and Chemical Information:
(Total:1)
3-benzylpyridine
Safety and Toxicology
EINECS
- European Inventory of Existing Commercial Chemical Substances
Depositor-Supplied Synonyms:
(Total: 10)
Sort:
Weight
Alphabetic
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 Weight
169.22244 [g/mol]
Molecular Formula
C
12
H
11
N
XLogP3
2.8
H-Bond Donor
0
H-Bond Acceptor
1
Rotatable Bond Count
2
Exact Mass
169.089149
MonoIsotopic Mass
169.089149
Topological Polar Surface Area
12.9
Heavy Atom Count
13
Formal Charge
0
Complexity
138
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
0
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
0
Covalently-Bonded Unit Count
1
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
ASN1
XML
SDF
2D
3D
2D
3D
Compound ID
12112
Molecular Weight
169.22244 [g/mol]
Molecular Formula
C
12
H
11
N
XLogP3
2.8
H-Bond Donor
0
H-Bond Acceptor
1
Links
NLM Toxicology Link
Chemical Structure Search
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