| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 12 | Yes |
Popular Name: 3-(piperidin-2-yl)pyridine 3-(piperidin-2-yl)pyridine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1071675-34-7 , 13078-04-1 , 13078-04-1 (anabasine) , 15251-47-5 , 352220-15-6 , 40774-73-0 , 494-52-0 , 53912-89-3 , N/A , [15251-47-5] , [494-52-0] , [53912-89-3]
(-)-Anabasine; 494-52-0; C11357
(-)-Anabasine; Anabasine; Neonicotine; S-(-)-Anabasine
(S)-1,2,3,4,5,6-Hexahydro-[2,3']bipyridinyl hydrochloride
(S)-1,2,3,4,5,6-Hexahydro-[2,3']bipyridinylhydrochloride
(S)-3-(Piperidin-2-yl)pyridine
(S)-3-(Piperidin-2-yl)pyridine hydrochloride
2-(3-pyridinyl)piperidine hydrochloride
3-(PIPERIDIN-2-YL)PYRIDINE HCL
3-(piperidin-2-yl)pyridine hydrochloride
3-piperidin-2-ylpyridine hydrochloride
DL-Anabasine [13078-04-1]; (Neonicotine)
HEXAHYDROBIPYRIDINYLHYDROCHLORID
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.45 | 4.46 | -38.36 | 2 | 2 | 1 | 29 | 163.244 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.45 | 4.91 | -98.49 | 3 | 2 | 2 | 31 | 164.252 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 270 - 272 | Acros Organics |
| Boiling_Point | 270-272? | Alfa-Aesar |
| Boiling_Point | 270-272° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| Melting_Point | ca 9? | Alfa-Aesar |
| Melting_Point | ca 9° | Alfa-Aesar |
| Patent Database Links | EP1749525; WO2005112670 | ChEBI |
| SOLUBILITY | H2O: 10 mg/mL | Indofine |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H331: Toxic if inhaled; H311: Toxic in contact with skin | Acros Organics |
| Therapy | insecticide | SMDC MicroSource |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where pos | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| PUBCHEM_PATENT_ID | US6153621 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10-2-E | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA3-4-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic | Eukaryotes | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA4-1-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA7-1-E | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 450 | 0.74 | Binding ≤ 10μM |
| Z104283-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other | Other | 92 | 0.82 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA7_HUMAN | P36544 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human | 450 | 0.74 | Binding ≤ 1μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 92 | 0.82 | Binding ≤ 1μM |
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 2600 | 0.65 | Binding ≤ 10μM |
| ACHA7_HUMAN | P36544 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human | 450 | 0.74 | Binding ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 92 | 0.82 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Highly calcium permeable postsynaptic nicotinic acetylcholine receptors |
