Anabasine
Properties
- Molecular formula
- C10H14N2
- Molar mass
- 162.24 g/mol
- Exact mass
- 162.1157 Da
- Density
- 1.0455 g/mL (at 20 °C)
- Melting point
- 9 °C
- Boiling point
- 270–272 °C
- pKa
- 11 (conjugate acid)
- Water solubility
- miscible
- logP
- 1.90Crippen estimate
- Polar surface area
- 24.9 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
- Stereocentres
- Sin SMILES atom order
Hazards
Danger
- H300 Fatal if swallowed55.6% of notifiers
- H301 Toxic if swallowed11.1% of notifiers
- H310 Fatal in contact with skin55.6% of notifiers
- H315 Causes skin irritation22.2% of notifiers
- H319 Causes serious eye irritation22.2% of notifiers
- H361 Suspected of damaging fertility or the unborn child11.1% of notifiers
- H361fd Suspected of damaging fertility; Suspected of damaging the unborn child11.1% of notifiers
- H411 Toxic to aquatic life with long lasting effects55.6% of notifiers
Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P262, P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P316, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, P501
Identifiers
CAS number
494-52-0SMILES
c1cncc([C@@H]2CCCCN2)c1InChIKey
MTXSIJUGVMTTMU-JTQLQIEISA-NInChI
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
15 names · show all
- Pyridine, 3-(2S)-2-piperidinyl-
- Pyridine, 3-(2-piperidinyl)-, (S)-
- 3-(2S)-2-Piperidinylpyridine
- Neonicotine
- (-)-2-(3′-Pyridyl)piperidine
- (-)-Anabasine
- Anabasin
- (S)-(-)-Anabasine
- Neonikotin
- (S)-Anabasine
- NSC 87504
- (2S)-2-(Pyridin-3-yl)piperidine
- (S)-3-(Piperidin-2-yl)pyridine
- 3-[(2S)-2-Piperidyl]pyridine
- 3-[(2S)-Piperidin-2-yl]pyridine
Work with Anabasine
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
(±)-Nornicotine5746-86-190 % similar
2-Phenylpiperidine3466-80-663 % similar
4-(Pyrrolidin-2-yl)pyridine128562-25-456 % similar
2-Phenylpyrrolidine1006-64-055 % similar
(R,S)-Anatabine2743-90-051 % similar
2-(3-Fluorophenyl)pyrrolidine298690-72-946 % similar
2-(3-Chlorophenyl)pyrrolidine298690-74-146 % similar
(R)-2-(3-Fluorophenyl)pyrrolidine920274-03-946 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds