| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 16th, 2005 | 11 | Yes |
Popular Name: 3,4-Dichlorophenethylamine 3,4-Dichlorophenethylamine
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CAS Numbers: 21581-45-3 , 5635-67-6 , [21581-45-3]
"3,4-Dichlorophenethylamine, 98%"
(3,4-Dichlorobenzyl)methylamine
2-(3,4-Dichlorophenyl)ethanamine
2-(3,4-Dichlorophenyl)ethylaMine
3,4-Dichlorophenethylamine CONTROLLED DRUG CLASS A SCHEDULE 1
| 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) | 2.21 | -1.99 | -50.23 | 3 | 1 | 1 | 27 | 191.081 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 114°/1mm | Fluorochem Matrix Scientific |
| BP | 280° | Matrix Scientific |
| Purity | 98% | Matrix Scientific |
| 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 |
| 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 |
| 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 | 3430 | 0.70 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1_HUMAN | Q96RJ0 | Trace Amine-associated Receptor 1, Human | 3430 | 0.70 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| G alpha (s) signalling events |
No pre-computed analogs available. Try a structural similarity search.