(R,S)-Anatabine
Properties
- Molecular formula
- C10H12N2
- Molar mass
- 160.22 g/mol
- Exact mass
- 160.1000 Da
- logP
- 1.67Crippen estimate
- Polar surface area
- 24.9 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed93% of notifiers
- H319 Causes serious eye irritation93% of notifiers
Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501
Identifiers
CAS number
2743-90-0SMILES
C1C=CCNC1C2=CN=CC=C2InChIKey
SOPPBXUYQGUQHE-UHFFFAOYSA-NInChI
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.62 (d, J = 1.8 Hz, 1H), 8.62 (dd, J = 4.9, 1.8 Hz, 1H), 7.68 (dt, J = 7.7, 1.8 Hz, 1H), 7.29 (dd, J = 7.7, 4.9 Hz, 1H), 5.86 (dt, J = 10.0, 6.8 Hz, 1H), 5.55 (dt, J = 10.0, 6.8 Hz, 1H), 4.31 (t, J = 7.0 Hz, 1H), 3.35 (d, J = 6.8 Hz, 2H), 2.43 (t, J = 6.9 Hz, 2H), 1.20 (br s, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.5, 148.1, 138.6, 134.6, 128.6, 124.2, 123.8, 60.5, 44.9, 32.6.[M + H]+
[M + H]+ Calcd for C10H13N2 161.1073[M + Na]+
[M + Na]+ Calcd for C10H12N2Na 183.0893[M − H]−
[M − H]− Calcd for C10H11N2 159.0928Elemental analysis
Anal. Calcd for C10H12N2: C, 74.97; H, 7.55; N, 17.48.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- (+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
Work with (R,S)-Anatabine
Similar compounds
(±)-Nornicotine5746-86-153 % similar
(±)-Anabasine13078-04-151 % similar
Anabasine494-52-051 % similar
N-Nitrosoanatabine71267-22-643 % similar
alpha-Methyl-3-pyridinemethanol4754-27-238 % similar
α-Methyl-3-pyridinemethanamine56129-55-638 % similar
DL-Nicotine22083-74-536 % similar
(-)-Nicotine54-11-536 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.