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CAS No. : | 90407-21-9 | MDL No. : | MFCD15527595 |
Formula : | C7H4BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZAYPDOMLBUBLDN-UHFFFAOYSA-N |
M.W : | 230.02 | Pubchem ID : | 13162408 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.35 |
TPSA : | 62.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 1.9 |
Log Po/w (WLOGP) : | 2.17 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 0.51 |
Consensus Log Po/w : | 1.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.458 mg/ml ; 0.00199 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.33 mg/ml ; 0.00143 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.597 mg/ml ; 0.00259 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | Stage #1: at 0 - 20℃; for 4.5 h; |
Chromium (VI) oxide (1.86 g, 6.94 mmol, 2.7 eq) was dissolved in acetic anhydride (30 mL), and the mixture was stirred until the solid was completely dissolved. On the other hand, 2-bromo-3-nitrotoluene (1.5 g, 18.7 mmol, 1 eq) was suspended in acetic anhydride (12 mL). Then sulphuric acid was added dropwise to this solution at 0 °C. The chromium oxide solution was added dropwise during 1h 30 min at 0 °C. The reaction mixture was allowed to room temperature and stirred 3 h. The solution was neutralised carefully with ice water. The resulting solid 7 (0.63 g, 39percent) was filtered and used without further purification. 7: mp 92 °C; IR (KBr) υ 1697, 1539, 1519 cm-1; 1H NMR (DMSO-d6, 300 MHz) δ 14.24 (s, 1H), 8.26 (d, J = 7.8 Hz, 1H), 8.07 (d, J = 7.8 Hz, 1H), 7.79 (t, J = 8.1 Hz, 1H). Anal. Calcd. for C7H4BrNO3: C, 36.55; H, 1.75; Br, 34.74; N, 6.09. Found: C, 36.60; H, 1.74; Br, 34.81; N, 6.04. |
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