UCSF

ZINC00404332

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 10 Yes

Popular Name: 2-(4-Chlorophenyl)ethylamine 2-(4-Chlorophenyl)ethylamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 156-41-2 , 2492-83-3 , [156-41-2]

Download: MOL2 SDF SMILES Flexibase

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) 1.60 3.84 -47.69 3 1 1 28 156.636 2 ↓
Hi High (pH 8-9.5) 3.02 11.93 -49.67 3 7 1 74 400.938 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 140 / 25 TCI
BP [°C] 242 - 245 Acros Organics
BP 242°-245° Matrix Scientific
BP 60-65°/0.1mm Matrix Scientific
BP 89-91°/1mm Fluorochem
Purity 97% Matrix Scientific
Purity 98% APIChem
Hazard C: Corrosive Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Stored under Argon Matrix Scientific
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 R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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 accident or if you feel unwell, seek medical advice immediat 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 2860 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 2860 0.78 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% )

No pre-computed analogs available. Try a structural similarity search.