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[ CAS No. 102-37-4 ] {[proInfo.proName]}

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Chemical Structure| 102-37-4
Chemical Structure| 102-37-4
Structure of 102-37-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 102-37-4 ]

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Product Details of [ 102-37-4 ]

CAS No. :102-37-4 MDL No. :MFCD00045754
Formula : C11H12O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDKYDMULARNCIS-GQCTYLIASA-N
M.W : 208.21 Pubchem ID :5317238
Synonyms :
Chemical Name :Ethyl 3-(3,4-dihydroxyphenyl)acrylate

Calculated chemistry of [ 102-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.29
TPSA : 66.76 ?2

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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.349 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0511 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.82
Solubility : 3.12 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 102-37-4 ]

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