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[ CAS No. 65039-09-0 ] {[proInfo.proName]}

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Chemical Structure| 65039-09-0
Chemical Structure| 65039-09-0
Structure of 65039-09-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65039-09-0 ]

CAS No. :65039-09-0 MDL No. :MFCD00074843
Formula : C6H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :BMQZYMYBQZGEEY-UHFFFAOYSA-M
M.W : 146.62 Pubchem ID :2734160
Synonyms :

Calculated chemistry of [ 65039-09-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.95
TPSA : 8.81 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
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) : -4.0
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : -2.66
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : -0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.93 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 13.6 mg/ml ; 0.0926 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 28.9 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 65039-09-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65039-09-0 ]

* 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 [ 65039-09-0 ]
  • Downstream synthetic route of [ 65039-09-0 ]

[ 65039-09-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 563-63-3 ]
  • [ 65039-09-0 ]
  • [ 143314-17-4 ]
Reference: [1] Green Chemistry, 2012, vol. 14, # 10, p. 2738 - 2746,9
[2] Green Chemistry, 2012, vol. 14, # 10, p. 2738 - 2746
  • 2
  • [ 865-47-4 ]
  • [ 64-19-7 ]
  • [ 65039-09-0 ]
  • [ 143314-17-4 ]
Reference: [1] Patent: WO2005/70896, 2005, A1, . Location in patent: Page/Page column 20-21
  • 3
  • [ 124-41-4 ]
  • [ 64-19-7 ]
  • [ 65039-09-0 ]
  • [ 143314-17-4 ]
Reference: [1] Patent: WO2005/70896, 2005, A1, . Location in patent: Page/Page column 21
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