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[ CAS No. 101385-69-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101385-69-7
Chemical Structure| 101385-69-7
Structure of 101385-69-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 101385-69-7 ]

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Product Details of [ 101385-69-7 ]

CAS No. :101385-69-7 MDL No. :MFCD00191914
Formula : C5H10ClF6N2P Boiling Point : -
Linear Structure Formula :- InChI Key :CNAKHAGVVMOXFE-UHFFFAOYSA-N
M.W : 278.56 Pubchem ID :16211675
Synonyms :

Calculated chemistry of [ 101385-69-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.28
TPSA : 19.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 5.31
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0407 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0551 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.44
Solubility : 10.1 mg/ml ; 0.0363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 101385-69-7 ]

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

Application In Synthesis of [ 101385-69-7 ]

* 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 [ 101385-69-7 ]
  • Downstream synthetic route of [ 101385-69-7 ]

[ 101385-69-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 37091-73-9 ]
  • [ 101385-69-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 44, p. 11907 - 11911[2] Angew. Chem., 2014, vol. 126, # 44, p. 12101 - 12105,5
[3] Synthesis, 2011, # 7, p. 1037 - 1044
[4] Organic and Biomolecular Chemistry, 2014, vol. 12, # 25, p. 4397 - 4406
[5] European Journal of Organic Chemistry, 2017, vol. 2017, # 2, p. 241 - 245
[6] Organic Syntheses, 2016, vol. 92, p. 171 - 181
  • 2
  • [ 80-73-9 ]
  • [ 101385-69-7 ]
Reference: [1] Organic Letters, 2000, vol. 2, # 23, p. 3539 - 3542
[2] Angewandte Chemie - International Edition, 2014, vol. 53, # 44, p. 11907 - 11911[3] Angew. Chem., 2014, vol. 126, # 44, p. 12101 - 12105,5
  • 3
  • [ 81759-25-3 ]
  • [ 101385-69-7 ]
Reference: [1] Organic Preparations and Procedures International, 1998, vol. 30, # 4, p. 477 - 481
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