| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 15 | Yes |
Popular Name: 2,2-Diphenylethylamine 2,2-Diphenylethylamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 003963-62-0 , 3886-70-2 , 3963-62-0 , 7351-52-2 , [3963-62-0]
| 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) | 2.31 | -1.01 | -44.82 | 3 | 1 | 1 | 27 | 198.289 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 139 - 140 (p=1.2 torr) | Acros Organics |
| Mp [°C] | 43 - 49 | Acros Organics |
| MP | 48 - 49 | Enamine Building Blocks |
| MP | 48-49° | Oakwood Chemical |
| MP | 48...49 | Enamine Building Blocks |
| MP | 49 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye 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 |
| 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 |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4610 | 0.50 | Binding ≤ 10μM |
| TAAR1-2-E | Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3400 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 4610 | 0.50 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 5700 | 0.49 | Binding ≤ 10μM |
| TAAR1_HUMAN | Q96RJ0 | Trace Amine-associated Receptor 1, Human | 3400 | 0.51 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.