| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 12 | No |
Popular Name: 5-phenyl-1,3,4-oxadiazole-2-thiol 5-phenyl-1,3,4-oxadiazole-2-thiol
Find On: PubMed — Wikipedia — Google
CAS Number: 3004-42-0
"5-Phenyl-1,3,4-oxadiazole-2-thiol, 98%"
2-Mercapto-5-phenyl-1,3,4-oxadiazole
5-phenyl-1,3,4-oxadiazol-2-yl hydrosulfide
5-Phenyl-1,3,4-oxadiazole-2(3H)-thione
5-Phenyl-1,3,4-oxadiazole-2-thiol, 98%
| 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) | 2.32 | 0.93 | -42.39 | 0 | 3 | -1 | 39 | 177.208 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.60 | 1.48 | -7.53 | 1 | 3 | 0 | 42 | 178.216 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 216 - 222 | Acros Organics |
| MP | 219 - 222 | Enamine Building Blocks |
| MP | 219-222° | Oakwood Chemical |
| MP | 219...222 | Enamine Building Blocks |
| Melting_Point | 220? | Alfa-Aesar |
| Melting_Point | 220° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| 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 |
| 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; 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 |
|---|---|---|---|---|---|
| TYRO-1-F | Tyrosinase (cluster #1 Of 8), Fungal | Fungi | 6470 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 6470 | 0.61 | Binding ≤ 10μM |
