UCSF

ZINC00391187

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 11 Yes

Popular Name: 3-Methoxyphenethylamine 3-Methoxyphenethylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2039-54-5 , 2039-67-0 , 41789-95-1 , [2039-67-0]

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) 0.95 2.62 -45.82 3 2 1 37 152.217 3 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 118 - 119 (p=6 torr) Acros Organics
Boiling_Point 118-118?/6mm Alfa-Aesar
BP 118-119°/6mm Matrix Scientific
BP 119 / 6 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Purity 99% Matrix Scientific
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage 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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R34: Causes burns. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1444 0.74 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 1444 0.74 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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