UCSF

ZINC01577159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 Yes

Popular Name: 1-Ethylpiperidine 1-Ethylpiperidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145060-63-5 , 766-09-6

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) 1.63 5.4 -28.85 1 1 1 4 114.212 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 20 Acros Organics
Melting_Point 20? Alfa-Aesar
Melting_Point 20° Alfa-Aesar
BP [°C] 129 - 131 Acros Organics
Boiling_Point 129-131? Alfa-Aesar
Boiling_Point 129-131° Alfa-Aesar
BP 131 TCI
Patent Database Links EP1059296; EP1577311; EP1707200; US2001018533; US2003229083; US2004059120; US2005059800; US2005096331; US2005101603; US2005113368; WO2005003134; WO2008135767 ChEBI
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; C: Corrosive Acros Organics
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H225: Highly flammable liquid and vapor Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R20/22: Harmful by inhalation and if swallowed.; R34: Causes burns. 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accid Acros Organics

Activity (Go SEA)

Clustered Target Annotations
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 3300 0.96 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 3300 0.96 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 3300 0.96 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 3300 0.96 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 3300 0.96 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 3300 0.96 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )