UCSF

ZINC00157604

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 14 Yes

Popular Name: 1-(4-methoxyphenyl)piperazine 1-(4-methoxyphenyl)piperazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 38212-30-5 , 38869-47-5 , 84145-43-7 , [38212-30-5] , [38869-47-5] , [84145-43-7]

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) 1.39 2.65 -43.44 2 3 1 29 193.27 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 130-133°/0.3mm Oakwood Chemical
BP 130-133°C/0.3mm Fluorochem
MP 240 - 242 Enamine Building Blocks
MP 240...242 Enamine Building Blocks
melting_point 42 - 47 KeyOrganics
Melting_Point 42-47? Alfa-Aesar
Melting_Point 42-47° Alfa-Aesar
MP 44 - 46 Enamine Building Blocks
MP 44...46 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 99% Fluorochem
Hazard C: Corrosive Acros Organics
Melting_Point ca 240? dec. Alfa-Aesar
Melting_Point ca 240° dec. Alfa-Aesar
H phrase H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed Acros Organics
H phrase H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and e Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 5850 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 1640 0.58 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 1640 0.58 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 1640 0.58 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 1640 0.58 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 1640 0.58 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5850 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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