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[ CAS No. 915720-71-7 ] (S)-tert-Butyl (1-(5-bromopyridin-2-yl)ethyl)carbamate

Cat. No.: A323702
Chemical Structure| 915720-71-7
Chemical Structure| 915720-71-7
Structure of 915720-71-7 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 100mg $93.00 Inquiry Inquiry
98% 250mg $123.00 Inquiry Inquiry
98% 1g $312.00 Inquiry Inquiry
98% 5g $1186.00 Inquiry Inquiry

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Product Details of [ 915720-71-7 ]

CAS No. :915720-71-7 MDL No. :MFCD29036411
Formula : C12H17BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPRNIARBGGDHDZ-QMMMGPOBSA-N
M.W : 301.18 Pubchem ID :90451672
Synonyms :

Calculated chemistry of [ 915720-71-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.26
TPSA : 51.22 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.19 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.19 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0168 mg/ml ; 0.0000558 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.7

Safety of [ 915720-71-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:
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Technical Information

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