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[ CAS No. 1035235-27-8 ] tert-Butyl 4-bromoisoindoline-2-carboxylate

Cat. No.: A152606
Chemical Structure| 1035235-27-8
Chemical Structure| 1035235-27-8
Structure of 1035235-27-8 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $9.00 Inquiry Inquiry
95% 250mg $16.00 Inquiry Inquiry
95% 1g $43.00 Inquiry Inquiry
95% 5g $128.00 Inquiry Inquiry
95% 10g $234.00 Inquiry Inquiry
95% 25g $532.00 Inquiry Inquiry

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Product Details of [ 1035235-27-8 ]

CAS No. :1035235-27-8 MDL No. :MFCD10700130
Formula : C13H16BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BFCZVUVSPUKWET-UHFFFAOYSA-N
M.W : 298.18 Pubchem ID :49853504
Synonyms :

Calculated chemistry of [ 1035235-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.52
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0821 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.211 mg/ml ; 0.000708 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0281 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 1035235-27-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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