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[ CAS No. 57075-81-7 ] {[proInfo.proName]}

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Chemical Structure| 57075-81-7
Chemical Structure| 57075-81-7
Structure of 57075-81-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57075-81-7 ]

CAS No. :57075-81-7 MDL No. :MFCD04114435
Formula : C7H8ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCDJPGDATCBGMF-UHFFFAOYSA-N
M.W : 174.60 Pubchem ID :11715262
Synonyms :

Calculated chemistry of [ 57075-81-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.63
TPSA : 49.87 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 : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.12 mg/ml ; 0.00642 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.28 mg/ml ; 0.00734 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.726 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 57075-81-7 ]

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 [ 57075-81-7 ]

* 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 [ 57075-81-7 ]
  • Downstream synthetic route of [ 57075-81-7 ]

[ 57075-81-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 394-47-8 ]
  • [ 57075-81-7 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 12, p. 2753 - 2765
[2] Patent: WO2006/97220, 2006, A1, . Location in patent: Page/Page column 34
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 4, p. 1230 - 1241
  • 2
  • [ 394-47-8 ]
  • [ 4039-32-1 ]
  • [ 57075-81-7 ]
Reference: [1] Patent: US6265426, 2001, B1,
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