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[ CAS No. 168013-75-0 ] 2-Hydroxy-2-[4-(trifluoromethyl)phenyl]acetonitrile

Cat. No.: A1061317
Chemical Structure| 168013-75-0
Chemical Structure| 168013-75-0
Structure of 168013-75-0 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $32.00 Inquiry Inquiry
95% 250mg $46.00 Inquiry Inquiry
95% 1g $183.00 Inquiry Inquiry

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Product Details of [ 168013-75-0 ]

CAS No. :168013-75-0 MDL No. :MFCD12169340
Formula : C9H6F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :NYWXAQVYSYFVIG-UHFFFAOYSA-N
M.W : 201.15 Pubchem ID :14293620
Synonyms :

Calculated chemistry of [ 168013-75-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.13
TPSA : 44.02 Ų

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 : Yes
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.673 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.701 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.285 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 168013-75-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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