| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2008 | 18 | No |
Popular Name: methyl 4-(3-nitrophenyl)-2,4-dioxobutanoate methyl 4-(3-nitrophenyl)-2,4-dio…
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CAS Numbers: 345617-18-7 , [345617-18-7]
4-(3-Nitro-phenyl)-2,4-dioxo-butyric acid methyl e
4-(3-Nitro-phenyl)-2,4-dioxo-butyric acid methyl ester
methyl(2Z)-2-hydroxy-4-(3-nitrophenyl)-4-oxobut-2-enoate
| 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) | 1.89 | 7.04 | -47.25 | 0 | 7 | -1 | 112 | 250.186 | 5 | ↓ |
| Mid Mid (pH 6-8) | 0.70 | 8.08 | -20.78 | 0 | 7 | 0 | 106 | 251.194 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 1.110000000000000e+002 - 1.130000000000000e+002 | KeyOrganics |
| melting_point | 111 - 113 | KeyOrganics |
| MP | 111-113° | Matrix Scientific |
| Purity | 95% | Fluorochem |
| Purity | >95% | Matrix Scientific |
| Warnings | IRRITANT | Matrix Scientific |
No pre-computed analogs available. Try a structural similarity search.