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[ CAS No. 1777-82-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1777-82-8
Chemical Structure| 1777-82-8
Structure of 1777-82-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1777-82-8 ]

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Product Details of [ 1777-82-8 ]

CAS No. :1777-82-8 MDL No. :MFCD00004606
Formula : C7H6Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :DBHODFSFBXJZNY-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :15684
Synonyms :
Chemical Name :(2,4-Dichlorophenyl)methanol

Calculated chemistry of [ 1777-82-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.59
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.215 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.433 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.062 mg/ml ; 0.00035 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 1777-82-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1777-82-8 ]

* 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 [ 1777-82-8 ]
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