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[ CAS No. 635305-47-4 ] {[proInfo.proName]}

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Chemical Structure| 635305-47-4
Chemical Structure| 635305-47-4
Structure of 635305-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 635305-47-4 ]

CAS No. :635305-47-4 MDL No. :MFCD05663877
Formula : C12H16BClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CHQKHVZXPNHWEA-UHFFFAOYSA-N
M.W : 238.52 Pubchem ID :10037225
Synonyms :

Calculated chemistry of [ 635305-47-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.93
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0414 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0582 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00573 mg/ml ; 0.000024 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.85

Safety of [ 635305-47-4 ]

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 [ 635305-47-4 ]

* 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.

  • Upstream synthesis route of [ 635305-47-4 ]
  • Downstream synthetic route of [ 635305-47-4 ]

[ 635305-47-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-90-7 ]
  • [ 73183-34-3 ]
  • [ 870195-94-1 ]
  • [ 195062-61-4 ]
  • [ 635305-47-4 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 41, p. 14345 - 14348
[2] Chemical Communications, 2015, vol. 51, # 100, p. 17662 - 17665
  • 2
  • [ 108-90-7 ]
  • [ 73183-34-3 ]
  • [ 870195-94-1 ]
  • [ 24388-23-6 ]
  • [ 195062-61-4 ]
  • [ 635305-47-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2017, vol. 90, # 3, p. 332 - 342
[2] Journal of the American Chemical Society, 2015, vol. 137, # 38, p. 12211 - 12214
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