UCSF

ZINC00066064

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: 2-(1-Piperazinyl)pyrimidine 2-(1-Piperazinyl)pyrimidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20980-22-7 , 78069-54-2 , 94021-22-4 , [20980-22-7]

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) 0.05 4.73 -42.43 2 4 1 46 165.22 1 ↓
Hi High (pH 8-9.5) 0.05 3.44 -6.37 1 4 0 41 164.212 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 118-120?/2mm Alfa-Aesar
Boiling_Point 118-120°/2mm Alfa-Aesar
BP 120 / 2 TCI
MP 286 - 288 Enamine Building Blocks
MP 286...288 Enamine Building Blocks
Mp [°C] 29 - 36 Acros Organics
Melting_Point 31-35? Alfa-Aesar
Melting_Point 31-35° Alfa-Aesar
MP 32-34°C Indofine
MP 33 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
BP [°C] 96 - 97 (p=0.2 torr) Acros Organics
BP 96-97°/0.2mm Fluorochem
Purity 98% Fluorochem
Hazard C: Corrosive Acros Organics
Melting_Point ca 280? dec. Alfa-Aesar
Melting_Point ca 280° dec. Alfa-Aesar
H phrase H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water 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
biological_use Psychostimulant IBScreen Bioactives IBScreen Bioactives
R phrase R22: Harmful if swallowed.; R34: Causes burns. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
mechanism Serotoninergic IBScreen Bioactives
biological_use Tranquilizer IBScreen Bioactives
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 1410 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1410 0.68 Binding ≤ 10μM

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