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[ CAS No. 35186-98-2 ]

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3d Animation Molecule Structure of 35186-98-2
Chemical Structure| 35186-98-2
Chemical Structure| 35186-98-2
Structure of 35186-98-2 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 35186-98-2 ]

Product Details of [ 35186-98-2 ]

CAS No. :35186-98-2 MDL No. :MFCD00725258
Formula : C10H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HIKCRLDSCSWXML-UHFFFAOYSA-N
M.W :193.20 Pubchem ID :4429537
Synonyms :

Calculated chemistry of [ 35186-98-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.39
TPSA : 69.56 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) : -8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : -1.68
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : -1.78
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : -0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.23
Solubility : 114.0 mg/ml ; 0.588 mol/l
Class : Very soluble
Log S (Ali) : 0.73
Solubility : 1040.0 mg/ml ; 5.39 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.72 mg/ml ; 0.0141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 35186-98-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35186-98-2 ]

* 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 [ 35186-98-2 ]
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