| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 12 | No |
Popular Name: 1,2,3,4-tetrahydroisoquinoline-6,7-diol 1,2,3,4-tetrahydroisoquinoline-6…
Find On: PubMed — Wikipedia — Google
CAS Number: 52768-23-7
1,2,3,4-Tetrahydro isoquinoline-6,7-diol hydrobromide
1,2,3,4-Tetrahydro-6,7-isoquinolinediol hydrobromide, 98%
1,2,3,4-Tetrahydroisoquinoline-6,7-Diol Hydrobromide [52768-23-7]
1,2,3,4-TETRAHYDROISOQUINOLINE-6,7-DIOL HYDROBROMIDE; [52768-23-7]
6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1)
| 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) | 0.50 | -0.37 | -48.24 | 4 | 3 | 1 | 57 | 166.2 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 210 | Acros Organics |
| MP | 210 °C | Indofine |
| MP | 267o C | Indofine |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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 |
| SOLUBILITY | Soluble in DMSO | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PNMT-1-E | Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5700 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PNMT_BOVIN | P10938 | Phenylethanolamine N-methyltransferase, Bovin | 5700 | 0.61 | Binding ≤ 10μM |
