Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:44835
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₁₀H₁₂N₂
Molecular Mass
160.21568
Exact Mass
160.10004839
Charge
0
InChI
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2
InChIKey
SOPPBXUYQGUQHE-UHFFFAOYSA-N
Canonic Smiles
C1=CCC(NC1)c1cccnc1
Isomeric Smiles
c1cncc(c1)C1NCC=CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.956176
LogD (pH = 7.4)
-0.40024453
Log P
1.0180413
Molar Refractivity
49.9239
Polarizability
19.214947
Polar Surface Area
24.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC name
•
IUPAC Traditional name
Registration numbers
•
MDL Number
•
CAS Number
•
PubChem CID
•
PubChem SID
Properties
•
Safety Information
•
Product Information
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
Apollo Scientific
•
TRC
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR6370T
TRC
A637495
A637500
Matrix Scientific
048308
Academic Data
PubChem
261474
Names and Identifiers
Synonyms
D,L-Anatabine
(+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
(+/-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
(S)-Anatabine
(2S)-1,2,3,6-Tetrahydro-2,3'-bipyridine
Anatabine
(+/-)-Anatabine
D,L-Anatabine
(-)-Anatabine
(R,S)-Anatabine
(S)-(-)-Anatabine
IUPAC name
3-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
IUPAC Traditional name
anatabine
Registration numbers
MDL Number
MFCD00078278
CAS Number
2743-90-0
27430-90-0
581-49-7
PubChem CID
261474
PubChem SID
162049598
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
TOXIC
Source
Toxic/Irritant/Store under Argon
Source
TSCA Listed
false
Source
Storage Condition
-20°C Freezer, Under Inert Atmosphere
Source
Amber Vial, Refrigerator, Under Inert Atmosphere
Source
Product Information
Purity
98%
Source
Certificate of Analysis
Download link
Source
Physical Property
Boiling Point
116-117°C/1mm
Source
136°C
Source
Refractive Index
1.5655
Source
Density
1.086
Source
Solubility
Methanol
Source
Chloroform
Source
Water
Source
Apperance
Hazy Yellow Oil
Source
Light Yellow Oil
Source
Molecule Details
Apollo Scientific
OR6370T
Racemic mixture. A minor component in tobacco.
TRC
A637495
The (S)-metabolite of Nicotine (N412420).
A637500
(R,S)-Anatabine is a metabolite of Nicotine (N412420).
References
PubChem Literature
From Data Sources
•
Armstrong, D., et al.: Chirality, 11, 82 (1999)
•
Carmella, S., et al.: Carcinogenesis, 21, 839 (1999)
•
Quan, P.M., et al.: J. Org. Chem., 30, 2769 (1965)
•
Maciuk, A., et al.: J. Pharm. Biomed. Anal., 48, 238 (1965)
Bioactivity
PubChem BioAssay
