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[ CAS No. 1300031-57-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1300031-57-5
Chemical Structure| 1300031-57-5
Structure of 1300031-57-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1300031-57-5 ]

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Product Details of [ 1300031-57-5 ]

CAS No. :1300031-57-5 MDL No. :MFCD30607317
Formula : C16H14ClN3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FLBUVOLGZFTRNG-UHFFFAOYSA-N
M.W : 331.75 Pubchem ID :57465581
Synonyms :

Calculated chemistry of [ 1300031-57-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.19
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.77
TPSA : 91.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0548 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0262 mg/ml ; 0.0000789 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.00024 mg/ml ; 0.000000724 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 1300031-57-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1300031-57-5 ]

* 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 [ 1300031-57-5 ]
  • Downstream synthetic route of [ 1300031-57-5 ]

[ 1300031-57-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1300031-57-5 ]
  • [ 1300031-49-5 ]
Reference: [1] Patent: US2012/232074, 2012, A1,
[2] Patent: WO2011/54846, 2011, A1,
  • 2
  • [ 1300031-57-5 ]
  • [ 27854-90-6 ]
  • [ 1300031-49-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 8, p. 2963 - 2967
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