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[ CAS No. 2782-91-4 ] {[proInfo.proName]}

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Chemical Structure| 2782-91-4
Chemical Structure| 2782-91-4
Structure of 2782-91-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2782-91-4 ]

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Product Details of [ 2782-91-4 ]

CAS No. :2782-91-4 MDL No. :MFCD00008324
Formula : C5H12N2S Boiling Point : -
Linear Structure Formula :(CH3)2NC(S)N(CH3)2 InChI Key :MNOILHPDHOHILI-UHFFFAOYSA-N
M.W : 132.23 Pubchem ID :17725
Synonyms :

Calculated chemistry of [ 2782-91-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.73
TPSA : 38.57 ?2

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 : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 19.3 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 17.9 mg/ml ; 0.135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.22
Solubility : 79.9 mg/ml ; 0.604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 2782-91-4 ]

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 [ 2782-91-4 ]

* 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.

  • Downstream synthetic route of [ 2782-91-4 ]

[ 2782-91-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2782-91-4 ]
  • [ 1709-59-7 ]
  • C13H22N3O2S2(1+)*ClO4(1-) [ No CAS ]
  • 2
  • [ 2782-91-4 ]
  • [ 3290-06-0 ]
  • [(3,5-Dichloro-benzylsulfanyl)-dimethylamino-methylene]-dimethyl-ammonium; perchlorate [ No CAS ]
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