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[ CAS No. 352535-89-8 ] {[proInfo.proName]}

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Chemical Structure| 352535-89-8
Chemical Structure| 352535-89-8
Structure of 352535-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 352535-89-8 ]

CAS No. :352535-89-8 MDL No. :MFCD18968536
Formula : C7H5BCl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBQYHKZUDFPONU-UHFFFAOYSA-N
M.W : 218.83 Pubchem ID :53422815
Synonyms :

Calculated chemistry of [ 352535-89-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.68
TPSA : 57.53 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 : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.92 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.961 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.731 mg/ml ; 0.00334 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 352535-89-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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