| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 21 | No |
Popular Name: 3-(4-nitrophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone 3-(4-nitrophenyl)-2-thioxo-2,3-d…
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CAS Numbers: 72176-80-8 , [72176-80-8]
2,3-Dihydro-3-(4-nitrophenyl)-2-thioxoquinazolin-4(1H)-one
2-Mercapto-3-(4-nitro-phenyl)-3H-quinazolin-4-one
3-(4-nitrophenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
| 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) | 3.00 | 9.05 | -37.82 | 0 | 6 | -1 | 81 | 298.303 | 2 | ↓ |
| Ref Reference (pH 7) | 2.73 | 8.04 | -38.3 | 0 | 6 | -1 | 87 | 298.303 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.27 | 9.33 | -13.73 | 1 | 6 | 0 | 84 | 299.311 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 3.190000000000000e+002 - 3.200000000000000e+002 | KeyOrganics |
| melting_point | 319 - 320 | KeyOrganics |
| MP | 319-320° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | >95% | Matrix Scientific |
| Warnings | IRRITANT | Matrix Scientific |
