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[ CAS No. 6530-09-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6530-09-2
Chemical Structure| 6530-09-2
Structure of 6530-09-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6530-09-2 ]

CAS No. :6530-09-2 MDL No. :MFCD00137395
Formula : C7H16Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :STZHBULOYDCZET-UHFFFAOYSA-N
M.W : 199.12 Pubchem ID :197853
Synonyms :

Calculated chemistry of [ 6530-09-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.98
TPSA : 29.26 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.88 mg/ml ; 0.00942 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.69 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.29
Solubility : 101.0 mg/ml ; 0.508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 6530-09-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6530-09-2 ]

* 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 [ 6530-09-2 ]
  • Downstream synthetic route of [ 6530-09-2 ]

[ 6530-09-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 161153-84-0 ]
  • [ 6530-09-2 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1996, vol. 38, # 1, p. 41 - 51
  • 2
  • [ 173031-34-0 ]
  • [ 6530-09-2 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1996, vol. 38, # 1, p. 41 - 51
  • 3
  • [ 6238-15-9 ]
  • [ 6530-09-2 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1996, vol. 38, # 1, p. 41 - 51
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