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Chemistry
Organic Building Blocks
Aryls
6-Bromo-7-methyl-3,4-dihydronaphthalen-1(2H)-one
Chemistry
Organic Building Blocks
Aryls
Bromides Ketones Benzene Compounds

[ CAS No. 1273597-02-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1273597-02-6
Chemical Structure| 1273597-02-6
Chemical Structure| 1273597-02-6
Structure of 1273597-02-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1273597-02-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 1273597-02-6 ]

Product Details of [ 1273597-02-6 ]

CAS No. :1273597-02-6 MDL No. :MFCD18648260
Formula : C11H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :FABYDNGVZLVNEH-UHFFFAOYSA-N
M.W : 239.11 Pubchem ID :59091508
Synonyms :

Calculated chemistry of [ 1273597-02-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.96
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 4.13
Consensus Log Po/w : 3.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0595 mg/ml ; 0.000249 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.187 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00547 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1273597-02-6 ]

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

Tags: 1273597-02-6 synthesis path| 1273597-02-6 SDS| 1273597-02-6 COA| 1273597-02-6 purity| 1273597-02-6 application| 1273597-02-6 NMR| 1273597-02-6 COA| 1273597-02-6 structure

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