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[ CAS No. 93670-18-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 93670-18-9
Chemical Structure| 93670-18-9
Chemical Structure| 93670-18-9
Structure of 93670-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93670-18-9 ]

CAS No. :93670-18-9 MDL No. :MFCD02295727
Formula : C9H9BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IGFOICGMVYKSCD-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :7472034
Synonyms :

Calculated chemistry of [ 93670-18-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.02
TPSA : 46.53 Ų

Pharmacokinetics

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.438 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.504 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.162 mg/ml ; 0.000662 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 93670-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 93670-18-9 ]

* 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 [ 93670-18-9 ]
  • Downstream synthetic route of [ 93670-18-9 ]

[ 93670-18-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 93670-18-9 ]
  • [ 49660-57-3 ]
YieldReaction ConditionsOperation in experiment
64% With sulfuric acid In water at 20℃; for 1 h; Keep at room temperature, compound IV (150 g, 0.61 mol) is added to the 1.0 rises thickly sulfuric acid and stirred 1 hour. The reaction mixture is poured into ice in 500 g, the generation of a white solid. Filtering collecting white solid and air drying. The crude product is ethanol by recrystallization to obtain a white solid product 89 g (64percent).
Reference: [1] E-Journal of Chemistry, 2012, vol. 9, # 3, p. 1251 - 1256
[2] Patent: CN106699716, 2017, A, . Location in patent: Paragraph 0022; 0035
[3] Australian Journal of Chemistry, 2010, vol. 63, # 11, p. 1582 - 1593
[4] Journal of the American Chemical Society, 1951, vol. 73, p. 4205,4207
[5] Tetrahedron, 2017, vol. 73, # 27-28, p. 3913 - 3922
  • 2
  • [ 93670-18-9 ]
  • [ 3875-78-3 ]
Reference: [1] Asian Journal of Chemistry, 2013, vol. 25, # 4, p. 1849 - 1852
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