| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 16 | Yes |
Popular Name: 7-Hydroxy-4-(trifluoromethyl)coumarin 7-Hydroxy-4-(trifluoromethyl)cou…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 575-03-1 , [575-03-1]
"7-Hydroxy-4-(trifluoromethyl)coumarin, 98%"
4-(TRIFLUOROMETHYL)UMBELLIFERON
4-(Trifluoromethyl)umbelliferone
4-(Trifluoromethyl)umbelliferone, 98.0%+
7-​Hydroxy-​4-​(trifluoromethyl)​coumarin
7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one
7-Hydroxy-4-(trifluoromethyl)coumarin 97%
7-Hydroxy-4-(trifluoromethyl)coumarin, 98%
7-Hydroxy-4-trifluoromethyl-chromen-2-one
7-Hydroxy-4-Trifluoromethylcoumarin [575-03-1]
| 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) | 2.33 | 2.37 | -7.18 | 1 | 3 | 0 | 50 | 230.141 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 178 - 180 | Enamine Building Blocks |
| Melting_Point | 178-180? | Alfa-Aesar |
| M.P | 178-180C | Indofine |
| MP | 178-180o C | Indofine |
| MP | 178-180° | Matrix Scientific |
| MP | 178...180 | Enamine Building Blocks |
| Mp [°C] | 179 - 182 | Acros Organics |
| MP | 185-188° | Fluorochem |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| Purity | 98% | Matrix Scientific |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory 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 |
| APPEARANCE | Pinkish beige crystal solid | Indofine |
| 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 |
|---|---|---|---|---|---|
| DHB3-2-E | Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 190 | 0.59 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DHB3_HUMAN | P37058 | Estradiol 17-beta-dehydrogenase 3, Human | 190 | 0.59 | Binding ≤ 1μM |
| DHB3_HUMAN | P37058 | Estradiol 17-beta-dehydrogenase 3, Human | 190 | 0.59 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Synthesis of very long-chain fatty acyl-CoAs |
No pre-computed analogs available. Try a structural similarity search.