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[ CAS No. 102169-99-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 102169-99-3
Chemical Structure| 102169-99-3
Chemical Structure| 102169-99-3
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Product Details of [ 102169-99-3 ]

CAS No. :102169-99-3 MDL No. :MFCD01239994
Formula : C7H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MZYLMACPWDPBQN-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :11959059
Synonyms :

Calculated chemistry of [ 102169-99-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.33
TPSA : 71.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.279 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.124 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.499 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 102169-99-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102169-99-3 ]

* 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.

  • Upstream synthesis route of [ 102169-99-3 ]
  • Downstream synthetic route of [ 102169-99-3 ]

[ 102169-99-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 583-68-6 ]
  • [ 102169-99-3 ]
YieldReaction ConditionsOperation in experiment
26.3 g at 0 - 10℃; for 0.166667 h; 2-Bromo-4-methylaniline (23.8 g) was dissolved in concentrated sulfuric acid (119 mL), urea nitrate (15 g) was added in small portions at 10°C or lower, and the mixture was stirred at 0°C for 10 minutes.
Water (120 mL) and a 5 M aqueous sodium hydroxide solution (205 mL) were added to the reaction solution and the precipitated solid was collected by filtration to give the target compound (26.3 g).
Reference: [1] European Journal of Organic Chemistry, 2009, # 5, p. 687 - 698
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 2971
[3] Kogyo Kagaku Zasshi, 1956, vol. 59, p. 1093[4] Chem.Abstr., 1958, p. 11779
[5] Journal of the American Chemical Society, 1950, vol. 72, p. 2971
[6] Kogyo Kagaku Zasshi, 1956, vol. 59, p. 1093[7] Chem.Abstr., 1958, p. 11779
[8] Patent: EP3312172, 2018, A1, . Location in patent: Paragraph 0274; 0275
  • 2
  • [ 5411-53-0 ]
  • [ 71785-48-3 ]
  • [ 102169-99-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 1, p. 31 - 41[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 1, p. 36 - 47
  • 3
  • [ 412935-32-1 ]
  • [ 102169-99-3 ]
  • [ 208512-67-8 ]
Reference: [1] Russian Journal of General Chemistry, 2001, vol. 71, # 8, p. 1286 - 1292
  • 4
  • [ 7664-93-9 ]
  • [ 102169-99-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1891, vol. 265, p. 367
[2] Journal of the Chemical Society, 1905, vol. 87, p. 947[3] Journal of the Chemical Society, 1910, vol. 97, p. 2646
  • 5
  • [ 102169-99-3 ]
  • [ 101580-70-5 ]
Reference: [1] Journal of the Chemical Society, 1914, vol. 105, p. 515
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