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[ CAS No. 882-09-7 ] {[proInfo.proName]}

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Chemical Structure| 882-09-7
Chemical Structure| 882-09-7
Structure of 882-09-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 882-09-7 ]

CAS No. :882-09-7 MDL No. :MFCD00004192
Formula : C10H11ClO3 Boiling Point : -
Linear Structure Formula :ClC6H4OC(CH3)2COOH InChI Key :TXCGAZHTZHNUAI-UHFFFAOYSA-N
M.W : 214.65 Pubchem ID :2797
Synonyms :
Chlorofibrinic acid;NSC 1149;CCRIS9254 Chlorfibrinic acid;CCRIS 9254;BRN 1874067
Chemical Name :2-(4-Chlorophenoxy)-2-methylpropanoic acid

Calculated chemistry of [ 882-09-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.17
TPSA : 46.53 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.265 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.137 mg/ml ; 0.000638 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.236 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 882-09-7 ]

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

Application In Synthesis of [ 882-09-7 ]

* 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 [ 882-09-7 ]
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