| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 9th, 2008 | 9 | Yes |
Popular Name: Phenethylamine Phenethylamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 103-67-3 , 156-28-5 , 4442-85-7 , 51-63-8 , 64-04-0 , 71750-39-5 , [156-28-5] , [64-04-0]
2-Phenylethanamine hydrochloride
2-Phenylethylamine hydrochloride
2-Phenylethylamine hydrochloride, 98%
2-phenylethylamine; 64-04-0; beta-phenylethylamine; phenylethylamine
2-Phenylethylamine; 64-04-0; C05332; Phenethylamine; Phenylethylamine; beta-Phenylethylamine
2-phenylethylammonium; Phenethyl-ammonium; phenylethylamine
?-Phenylethylamine hydrochloride
benzeneethanamine; beta-aminoethylbenzene; beta-phenethylamine
| 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) | 0.92 | 3.31 | -44.08 | 3 | 1 | 1 | 28 | 122.191 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 60 | Acros Organics |
| Melting_Point | 60? | Alfa-Aesar |
| Melting_Point | 60° | Alfa-Aesar |
| BP [°C] | 194 - 195 | Acros Organics |
| BP | 197-200° | Oakwood Chemical |
| Boiling_Point | 200-202? | Alfa-Aesar |
| Boiling_Point | 200-202° | Alfa-Aesar |
| mp | 217 | MolMall (formerly Molecular Diversity Preservation International) |
| Mp [°C] | 220 - 223 | Acros Organics |
| ALOGPS_SOLUBILITY | 7.80e-02 g/l | DrugBank-experimental |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| UniProt Database Links | AMO1_ARTS1; AMO2_ARTS1; AMO_ARATH; AMO_ECOLI; AMO_ENTAE; AMO_KLEOK; AMO_LENCU; AMO_PEA; AMO_PICAN; AOC2_HUMAN; AOC2_MOUSE; AOC3_BOVIN; AOC3_HUMAN; AOC3_MOUSE; AOC3_PONAB; AOC3_RAT; AOCX_BOVIN; AOCY_BOVIN; AOFB_BOVIN; AOFB_CANFA; AOFB_CAVPO; AOFB_HUMAN; AO | ChEBI |
| UniProt Database Links | AMOH_ARTGO; AMO_ECOLI; AMO_ENTAE; AMO_KLEOK; AOC2_HUMAN; AOC2_MOUSE; AOC3_HUMAN; AOFB_BOVIN; AOFB_CANFA; AOFB_CAVPO; AOFB_HUMAN; AOFB_MOUSE; AOFB_PIG; AOFB_PONAB; AOFB_RAT; AOF_DANRE; AOF_ONCMY; FEAR_ECOLI; PAOX_ARTGO; SNAT_HUMAN; SNAT_SHEEP; TAA8A_MOUSE | ChEBI |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP0839807; EP0969003; EP1568770; EP1787981; US2002155065; US2003026850; US2003082830; US2003162776; US2003207884; US2003229083; US2004059120; US2005020659; US2005096331; US2005107619; US2005113368; US2005154231; US2005181948; US2006094042; US2006199821; U | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| H phrase | H302: Harmful if swallowed; H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| 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 | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R34: Causes burns. | Acros Organics |
| Reactome Database Links | REACT_16878; REACT_17008; REACT_22234; REACT_22268; REACT_980 | ChEBI |
| 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 | 129 | 1.07 | Functional ≤ 10μM |
| CP2A5-1-E | Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3000 | 0.86 | ADME/T ≤ 10μM |
| CP2A6-1-E | Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4410 | 0.83 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1_HUMAN | Q96RJ0 | Trace Amine-associated Receptor 1, Human | 129 | 1.07 | Functional ≤ 10μM |
| CP2A5_MOUSE | P20852 | Cytochrome P450 2A5, Mouse | 3000 | 0.86 | ADME/T ≤ 10μM |
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 4410 | 0.83 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| G alpha (s) signalling events | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| CYP2E1 reactions | |
| G alpha (s) signalling events | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.