| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2008 | 10 | Yes |
Popular Name: 1,2,3,4-Tetrahydroisoquinoline 1,2,3,4-Tetrahydroisoquinoline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 14099-81-1 , 91-21-4 , [91-21-4]
1,2,3,4-Tetrahydro-isoquinoline
1,2,3,4-tetrahydroisoquinoline hydrochloride
1,2,3,4-Tetrahydroisoquinoline, 95%
| 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) | 1.49 | 1.9 | -40.08 | 0 | 1 | -1 | 14 | 132.186 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 30 | Acros Organics |
| Melting_Point | 30? | Alfa-Aesar |
| Melting_Point | 30° | Alfa-Aesar |
| MP | 200 | TCI |
| BP [°C] | 232 - 233 | Acros Organics |
| Boiling_Point | 232-233? | Alfa-Aesar |
| Boiling_Point | 232-233° | Alfa-Aesar |
| BP | 233 | TCI |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| Hazard | C: Corrosive | Acros Organics |
| PUBCHEM_PATENT_ID | EP0767790A1; EP0817778A1; EP0832099A1; EP0915888A1; EP0921116A1; US5128346; US5776718; US5840732; US6030946; US6140353; WO1995035296A1; WO1996030353A1; WO1996040737A1; WO1997031940A1; WO1997040051A1; WO1998022494A2; WO1998029136A1; WO2000019210A2 | IBM Patent Data |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H318: Causes serious eye damage; H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H332: Harmful if inhaled | 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; 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 | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; 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 |
| PUBCHEM_PATENT_ID | WO1998047876A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A-3-E | Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 350 | 0.90 | Binding ≤ 10μM |
| ADA2B-4-E | Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 350 | 0.90 | Binding ≤ 10μM |
| ADA2C-3-E | Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 350 | 0.90 | Binding ≤ 10μM |
| PNMT-1-E | Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5800 | 0.73 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 1μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 1μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 350 | 0.90 | Binding ≤ 10μM |
| PNMT_HUMAN | P11086 | Phenylethanolamine N-methyltransferase, Human | 5800 | 0.73 | Binding ≤ 10μM |
| PNMT_BOVIN | P10938 | Phenylethanolamine N-methyltransferase, Bovin | 10000 | 0.70 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Catecholamine biosynthesis | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events |
No pre-computed analogs available. Try a structural similarity search.