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[ CAS No. 1205-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1205-72-7
Chemical Structure| 1205-72-7
Structure of 1205-72-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1205-72-7 ]

CAS No. :1205-72-7 MDL No. :MFCD00044825
Formula : C12H20Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RDEUNWFXSVDHCI-UHFFFAOYSA-N
M.W : 263.21 Pubchem ID :12594483
Synonyms :

Calculated chemistry of [ 1205-72-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.78
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0855 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.149 mg/ml ; 0.000565 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.303 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.77

Safety of [ 1205-72-7 ]

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 [ 1205-72-7 ]

* 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 [ 1205-72-7 ]
  • Downstream synthetic route of [ 1205-72-7 ]

[ 1205-72-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3612-20-2 ]
  • [ 1205-72-7 ]
Reference: [1] Farmaco, Edizione Scientifica, 1980, vol. 35, # 11, p. 951 - 964
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