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[ CAS No. 38197-43-2 ] {[proInfo.proName]}

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Chemical Structure| 38197-43-2
Chemical Structure| 38197-43-2
Structure of 38197-43-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38197-43-2 ]

CAS No. :38197-43-2 MDL No. :MFCD14705101
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :ZPXCHEDAXFJYBZ-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :11790233
Synonyms :

Calculated chemistry of [ 38197-43-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.6
TPSA : 9.23 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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0956 mg/ml ; 0.000475 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.314 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0342 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 38197-43-2 ]

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 [ 38197-43-2 ]

* 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 [ 38197-43-2 ]
  • Downstream synthetic route of [ 38197-43-2 ]

[ 38197-43-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 50868-73-0 ]
  • [ 38197-43-2 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 20, p. 4399 - 4404
[2] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 4, p. 675 - 680
[3] Journal of the American Chemical Society, 1939, vol. 61, p. 2115,2118
[4] Journal of the Chemical Society, 1936, p. 319,321
[5] Journal of the Chemical Society, 1925, vol. 127, p. 498
[6] Journal of Organic Chemistry, 1961, vol. 26, p. 2310 - 2316
[7] Analytical Chemistry, 1992, vol. 64, # 8, p. 837 - 842
  • 2
  • [ 22061-78-5 ]
  • [ 74-88-4 ]
  • [ 38197-43-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 40, p. 7257 - 7260
[2] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 70
  • 3
  • [ 5345-42-6 ]
  • [ 38197-43-2 ]
Reference: [1] Analytical Chemistry, 1992, vol. 64, # 8, p. 837 - 842
[2] Journal of the Chemical Society, 1936, p. 319,321
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 2310 - 2316
  • 4
  • [ 108-39-4 ]
  • [ 38197-43-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012
  • 5
  • [ 22061-78-5 ]
  • [ 77-78-1 ]
  • [ 38197-43-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012
  • 6
  • [ 4920-77-8 ]
  • [ 38197-43-2 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 2310 - 2316
  • 7
  • [ 38197-43-2 ]
  • [ 22061-78-5 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 20, p. 4399 - 4404
  • 8
  • [ 38197-43-2 ]
  • [ 10401-18-0 ]
Reference: [1] Chemische Berichte, 1966, vol. 99, p. 2822 - 2827
[2] Chemische Berichte, 1966, vol. 99, p. 2822 - 2827
  • 9
  • [ 38197-43-2 ]
  • [ 53005-44-0 ]
Reference: [1] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 40; 41
[2] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 70
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