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[ CAS No. 105191-13-7 ] Ethyl 5-cyanoindole-2-carboxylate

Cat. No.: A300143
Chemical Structure| 105191-13-7
Chemical Structure| 105191-13-7
Structure of 105191-13-7 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 250mg $12.00 Inquiry Inquiry
98% 1g $24.00 Inquiry Inquiry
98% 5g $107.00 Inquiry Inquiry
98% 10g $205.00 Inquiry Inquiry

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Product Details of [ 105191-13-7 ]

CAS No. :105191-13-7 MDL No. :MFCD04966999
Formula : C12H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VZSOXWAHGVEQOT-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :4714953
Synonyms :

Calculated chemistry of [ 105191-13-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.1
TPSA : 65.88 Ų

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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.304 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0974 mg/ml ; 0.000455 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0297 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 105191-13-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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