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[ CAS No. 30913-87-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30913-87-2
Chemical Structure| 30913-87-2
Chemical Structure| 30913-87-2
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Product Details of [ 30913-87-2 ]

CAS No. :30913-87-2 MDL No. :MFCD00672068
Formula : C12H13BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VKPICHZTXSNYMN-UHFFFAOYSA-N
M.W : 285.13 Pubchem ID :603904
Synonyms :

Calculated chemistry of [ 30913-87-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.85
TPSA : 43.37 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.276 mg/ml ; 0.000968 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.303 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.00936 mg/ml ; 0.0000328 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.8

Safety of [ 30913-87-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 30913-87-2 ]

* 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 [ 30913-87-2 ]
  • Downstream synthetic route of [ 30913-87-2 ]

[ 30913-87-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 2039-82-9 ]
  • [ 30913-87-2 ]
YieldReaction ConditionsOperation in experiment
70% With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate In isopropyl alcohol at 80℃; for 8 h; Sequentially into the reaction bottle DABCO (6 mmol, 672 mg), compound 1 d (2 mmol, 366 mg), compound 2 a (4 mmol, 456 mg), Cu (acac)2 (0.2 Mmol, 48 mg), TBHP (0.8 ml), isopropanol (8 ml). Then the system in the air 80 °C heating under the conditions of about 8 hours, saturated sodium sulfite solution for quenching, extracted with ethyl acetate (40 ml × 3), silica gel adsorption, through the simple column chromatography to obtain the product 3 d, the yield is 70percent.
Reference: [1] Patent: CN105130725, 2018, B, . Location in patent: Paragraph 0114; 0115; 0116
  • 2
  • [ 64-17-5 ]
  • [ 6340-79-0 ]
  • [ 30913-87-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 4, p. 1648 - 1657
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 456 - 458
[3] Journal of Organic Chemistry, 2001, vol. 66, # 22, p. 7283 - 7286
  • 3
  • [ 35338-15-9 ]
  • [ 30913-87-2 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460
  • 4
  • [ 117937-01-6 ]
  • [ 30913-87-2 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460
[2] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460
  • 5
  • [ 623-73-4 ]
  • [ 2039-82-9 ]
  • [ 30913-87-2 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 79, p. 14728 - 14731
  • 6
  • [ 623-73-4 ]
  • [ 55779-43-6 ]
  • [ 30913-87-2 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 5, p. 745 - 750
  • 7
  • [ 1122-91-4 ]
  • [ 140-88-5 ]
  • [ 1417403-46-3 ]
  • [ 30913-87-2 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 6, p. 848 - 858
  • 8
  • [ 29473-56-1 ]
  • [ 106-37-6 ]
  • [ 30913-87-2 ]
Reference: [1] Heterocycles, 1980, vol. 14, # 3, p. 291 - 293
  • 9
  • [ 6414-69-3 ]
  • [ 586-75-4 ]
  • [ 30913-87-2 ]
Reference: [1] Chemistry Letters, 1998, # 9, p. 881 - 882
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