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[ CAS No. 61209-02-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61209-02-7
Chemical Structure| 61209-02-7
Chemical Structure| 61209-02-7
Structure of 61209-02-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61209-02-7 ]

CAS No. :61209-02-7 MDL No. :MFCD00159568
Formula : C5H2Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :SHYXCAMRUUVZKJ-UHFFFAOYSA-N
M.W : 197.04 Pubchem ID :14639927
Synonyms :

Calculated chemistry of [ 61209-02-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.3
TPSA : 65.54 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.164 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.035 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.04 mg/ml ; 0.00528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 61209-02-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 61209-02-7 ]

* 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.

  • Downstream synthetic route of [ 61209-02-7 ]
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