| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 7th, 2005 | 17 | No |
Popular Name: Dibenzoylmethane Dibenzoylmethane
Find On: PubMed — Wikipedia — Google
CAS Numbers: 120-46-7 , 14405-49-3 , 17904-83-5 , [120-46-7]
1,3-Diphenyl-1,3-propanedione, 98+%
Dibenzoylmethane;1,3-Diphenyl-1,3-propanedione
Iron(III) 1,3-diphenyl-1,3-propanedionate
Tris(dibenzoylmethanato)Iron (III)
Tris(dibenzoylmethanato)iron(III)
Tris(dibenzoylmethane) mono(1,10-phenanthroline)europium (lll)
| 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) | 2.88 | 10.11 | -17.28 | 0 | 2 | 0 | 34 | 224.259 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.07 | 8.43 | -60.99 | 0 | 2 | -1 | 40 | 223.251 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 172-173? | Alfa-Aesar |
| Melting_Point | 172-173° | Alfa-Aesar |
| BP [°C] | 219 - 221 (p=18 torr) | Acros Organics |
| Boiling_Point | 219-221?/18mm | Alfa-Aesar |
| Boiling_Point | 219-221°/18mm | Alfa-Aesar |
| Mp [°C] | 75 - 79 | Acros Organics |
| Melting_Point | 76-80? | Alfa-Aesar |
| Melting_Point | 76-80° | Alfa-Aesar |
| MP | 78 | TCI |
| MP | 78 - 79 | Enamine Building Blocks |
| MP | 78...79 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| therap | antineoplastic | MicroSource Spectrum |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 3950 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 3950 | 0.44 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.