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[ CAS No. 102065-89-4 ] {[proInfo.proName]}

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Chemical Structure| 102065-89-4
Chemical Structure| 102065-89-4
Structure of 102065-89-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102065-89-4 ]

CAS No. :102065-89-4 MDL No. :MFCD09910173
Formula : C3H10Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OOSDLMAZIRAMDN-UHFFFAOYSA-N
M.W : 145.03 Pubchem ID :13491919
Synonyms :

Calculated chemistry of [ 102065-89-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.78
TPSA : 38.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 17.1 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 31.6 mg/ml ; 0.218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.03
Solubility : 134.0 mg/ml ; 0.927 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 102065-89-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102065-89-4 ]

* 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 [ 102065-89-4 ]

[ 102065-89-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 143699-92-7 ]
  • [ 102065-89-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 1, p. 126 - 131
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