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[ CAS No. 94-44-0 ] Benzyl nicotinate

Cat. No.: A100203
Chemical Structure| 94-44-0
Chemical Structure| 94-44-0
Structure of 94-44-0 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 5g $5.00 Inquiry Inquiry
97% 10g $6.00 Inquiry Inquiry
97% 25g $12.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 94-44-0 ]

CAS No. :94-44-0 MDL No. :MFCD00023584
Formula : C13H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KVYGGMBOZFWZBQ-UHFFFAOYSA-N
M.W : 213.23 Pubchem ID :7191
Synonyms :

Calculated chemistry of [ 94-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.0
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.231 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.291 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00486 mg/ml ; 0.0000228 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 94-44-0 ]

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