| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 6 | Yes |
Popular Name: Piperidinium acetate Piperidinium acetate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 110-89-4 , 22205-64-7 , 4540-33-4 , 592-39-2 , 6091-44-7 , 68-12-2 , N/A , [22205-64-7] , [4540-33-4]
1-Oxa-4-Azacyclohexane;Piperidine
110-89-4; Azacyclohexane; C01746; Hexahydropyridine; Piperidine
110-89-4; hexahydro-pyridine; piperidine
azinane; cyclopentimine; pentamethyleneamine; pentamethyleneimine; pentamethylenimine; pip
Bis-(piperidinium)hexachlorostannate; LS-116224; Piperidine, compd. with tin hexachloride (2:1)
Boron trifluoride piperidine complex
CHEBI:45123; CHEBI:14841; CHEBI:26146; CHEBI:8238
hexahydropyridinium; piperidine; piperidinium cation; piperidinium(1+)
Piperidin-1-ium acetate hydrate
Piperidine, 99.5%, purified by redistillation, AcroSeal§4
| 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) | 0.66 | 2.46 | -34.4 | 2 | 1 | 1 | 17 | 86.158 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 1.013 | Bitter DB |
| Mp [°C] | 11 | Acros Organics |
| Melting_Point | 11? | Alfa-Aesar |
| Melting_Point | 11° | Alfa-Aesar |
| Boiling_Point | 105-106? | Alfa-Aesar |
| Boiling_Point | 105-106° | Alfa-Aesar |
| BP [°C] | 106 | Acros Organics |
| Mp [°C] | 245 - 249 | Acros Organics |
| Melting_Point | 245-248? | Alfa-Aesar |
| Melting_Point | 245-248° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98% | Fluorochem |
| Purity | >99.8% | Fluorochem |
| UniProt Database Links | AGD3_ARATH; CDN1A_FELCA; CDN1A_HUMAN; CDN1A_MOUSE; CDT1_HUMAN; CDT1_MOUSE; CDT1_XENLA; CIC_DROME; CYT6_ARATH; DTLA_XENLA; DTLB_XENLA; DTL_CHICK; DTL_DANRE; DTL_HUMAN; DTL_MOUSE; DTL_XENTR; E2F_DROME; ETHR_MYCTU; FAB1A_ARATH; FAB1B_ARATH; FAB1C_ARATH; FAB1 | ChEBI |
| Patent Database Links | EP0775683; EP0780386; EP0791849; EP0796845; EP0805153; EP0806419; EP0806422; EP0812827; EP0812845; EP0824917; EP0835869; EP0839810; EP0842934; EP0858996; EP0860438; EP0861839; EP0867435; EP0870763; EP0875506; EP0875513; EP0877014; EP0884310; EP0887344; EP | ChEBI |
| UniProt Database Links | ETHR_MYCTU; LAAA_PSEAZ; LAAA_PSEFS; RSAM_PSESP | ChEBI |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; T: Toxic | Acros Organics |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H311: Toxic in contact with skin | Acros Organics |
| H phrase | H311: Toxic in contact with skin; H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H225: Highly flammable liquid and vapor | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | 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: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R23/24: Toxic by inhalation and in contact with skin.; R34: Causes burns. | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S27: Take off immediately all contaminated clothing.; S45: In case of accident or if you feel unwell | Acros Organics |
| S phrase | S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| 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 | 120 | 1.61 | Binding ≤ 10μM |
| ACHA3-3-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic | Eukaryotes | 120 | 1.61 | Binding ≤ 10μM |
| ACHA4-5-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic | Eukaryotes | 120 | 1.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 120 | 1.61 | Binding ≤ 1μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 120 | 1.61 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 120 | 1.61 | Binding ≤ 1μM |
| ACH10_RAT | Q9JLB5 | Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat | 120 | 1.61 | Binding ≤ 10μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 120 | 1.61 | Binding ≤ 10μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 120 | 1.61 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.