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[ CAS No. 182498-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 182498-32-4
Chemical Structure| 182498-32-4
Structure of 182498-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182498-32-4 ]

CAS No. :182498-32-4 MDL No. :MFCD00954637
Formula : C13H10BrN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MQBZVUNNWUIPMK-UHFFFAOYSA-N
M.W : 352.14 Pubchem ID :3854666
Synonyms :

Calculated chemistry of [ 182498-32-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 83.71
TPSA : 107.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 1.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0577 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (Ali) : -4.55
Solubility : 0.00988 mg/ml ; 0.0000281 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.0092 mg/ml ; 0.0000261 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 182498-32-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 182498-32-4 ]

* 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.

  • Downstream synthetic route of [ 182498-32-4 ]

[ 182498-32-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1592-00-3 ]
  • [ 121-88-0 ]
  • [ 182498-32-4 ]
YieldReaction ConditionsOperation in experiment
34% In tetrahydrofuran at 50℃; for 12h; Inert atmosphere;
18 Preparation of N-(2-hydroxy-4-nitrophenyl)-N'-(2-bromophenyl)urea Example 18 Preparation of N-(2-hydroxy-4-nitrophenyl)-N'-(2-bromophenyl)urea N-(2-Hydroxy-4-nitrophenyl)-N'-(2-bromophenyl)urea was prepared from 2-hydroxy 4-nitro aniline (500 mg, 3.24 mmol) and 2-bromophenyl isocyanate (3.24 mmol) according to the procedure in General Method B. The product was purified by dilution with methylene chloride and precipitation with hexanes. Filtering afforded the title compound(530 mg, 47%). EI-MS m/z 350(M-H)-
  • 2
  • [ 1592-00-3 ]
  • [ 121-88-0 ]
  • [ 182498-32-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
47% 18 Preparation of N-(2-hydroxy-4-nitrophenyl)-N'-(2-bromophenylourea Example 18 Preparation of N-(2-hydroxy-4-nitrophenyl)-N'-(2-bromophenylourea N-(2-Hydroxy-4-nitrophenyl)-N'-(2-bromophenyl)urea was prepared from 2-hydroxy 4-nitro aniline (500 mg, 3.24 mmol) and 2-bromophenyl isocyanate (3.24 mmol) according to the procedure in General Method B. The product was purified by dilution with methylene chloride and precipitation with hexanes. Filtering afforded the title compound (530 mg, 47%). EI-MS m/z 350 (M-H)-
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