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[ CAS No. 62802-38-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62802-38-4
Chemical Structure| 62802-38-4
Structure of 62802-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62802-38-4 ]

CAS No. :62802-38-4 MDL No. :MFCD07787364
Formula : C4H2BrFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :CTWZYPZCDJKBRS-UHFFFAOYSA-N
M.W : 176.97 Pubchem ID :600690
Synonyms :

Calculated chemistry of [ 62802-38-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.69
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.828 mg/ml ; 0.00468 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 5.96 mg/ml ; 0.0337 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.293 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 62802-38-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 62802-38-4 ]

* 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 [ 62802-38-4 ]
  • Downstream synthetic route of [ 62802-38-4 ]

[ 62802-38-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 38353-06-9 ]
  • [ 62802-38-4 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 8, p. 1041 - 1044
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