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[ CAS No. 1060813-12-8 ] tert-Butyl ((4-bromopyridin-2-yl)methyl)carbamate

Cat. No.: A154107
Chemical Structure| 1060813-12-8
Chemical Structure| 1060813-12-8
Structure of 1060813-12-8 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 100mg $28.00 Inquiry Inquiry
97% 250mg $37.00 Inquiry Inquiry
97% 1g $103.00 Inquiry Inquiry
97% 5g $461.00 Inquiry Inquiry

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Product Details of [ 1060813-12-8 ]

CAS No. :1060813-12-8 MDL No. :MFCD13189516
Formula : C11H15BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DIMMBUVDRRUSNY-UHFFFAOYSA-N
M.W : 287.15 Pubchem ID :72212362
Synonyms :

Calculated chemistry of [ 1060813-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.45
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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.38 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.471 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.017 mg/ml ; 0.0000592 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 1060813-12-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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