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[ CAS No. 126623-65-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 126623-65-2
Chemical Structure| 126623-65-2
Chemical Structure| 126623-65-2
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Product Details of [ 126623-65-2 ]

CAS No. :126623-65-2 MDL No. :MFCD11519233
Formula : C7H10BrNO3S Boiling Point : -
Linear Structure Formula :- InChI Key :GDUZDXFNMOFVIH-UHFFFAOYSA-N
M.W : 268.13 Pubchem ID :19092845
Synonyms :

Calculated chemistry of [ 126623-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.06
TPSA : 62.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 2.14 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.94 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 5.67 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.36

Safety of [ 126623-65-2 ]

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

Application In Synthesis of [ 126623-65-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 126623-65-2 ]

[ 126623-65-2 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 54125-02-9 ]
  • [ 126623-65-2 ]
  • (3aR,7aS)-3a-Bromo-2-tert-butyl-4-methoxy-1,1-dioxo-6-trimethylsilanyloxy-1,2,3a,4,7,7a-hexahydro-1λ6-benzo[d]isothiazol-3-one [ No CAS ]
  • 2
  • [ 1515-76-0 ]
  • [ 126623-65-2 ]
  • Acetic acid (3aR,7aS)-3a-bromo-2-tert-butyl-1,1,3-trioxo-2,3,3a,4,7,7a-hexahydro-1H-1λ6-benzo[d]isothiazol-4-yl ester [ No CAS ]
  • 3
  • [ 31411-71-9 ]
  • [ 126623-65-2 ]
  • [ 127872-16-6 ]
  • 4
  • [ 74590-73-1 ]
  • [ 126623-65-2 ]
  • (3aR,7aS)-3a-Bromo-2-tert-butyl-4-methoxy-1,1-dioxo-4,6-bis-trimethylsilanyloxy-1,2,3a,4,7,7a-hexahydro-1λ6-benzo[d]isothiazol-3-one [ No CAS ]
  • 5
  • [ 126623-65-2 ]
  • [ 15424-14-3 ]
  • [ 126623-75-4 ]
  • 6
  • 2-(tert-butyl)-4,5-trans-dibromo-4,5-dihydroisothiazol-3(2H)-one 1,1-dioxide [ No CAS ]
  • [ 126623-65-2 ]
  • 7
  • [ 850314-48-6 ]
  • [ 126623-65-2 ]
  • [ 910606-89-2 ]
  • 8
  • [ 126623-65-2 ]
  • (2S)-2-amino-3-[4-(2-tert-butyl-1,1,3-trioxo-2,3-dihydroisothiazol-4-yl)phenyl]-N-pentylpropanamide monohydrochloride [ No CAS ]
  • 9
  • [ 126623-65-2 ]
  • [ 910606-91-6 ]
  • 10
  • [ 126623-65-2 ]
  • [ 910606-93-8 ]
  • 11
  • [ 126623-65-2 ]
  • (2S)-2-amino-N-[(1S)-1-[4-(2-tert-butyl-1,1,3-trioxo-2,3-dihydroisothiazol-4-yl)benzyl]-2-oxo-2-(pentylamino)ethyl]-3-phenylpropanamide monohydrochloride [ No CAS ]
  • 12
  • [ 119639-24-6 ]
  • [ 126623-65-2 ]
  • 13
  • [ 126623-65-2 ]
  • [ 127872-19-9 ]
  • 14
  • [ 126623-65-2 ]
  • [ 127872-15-5 ]
  • 15
  • [ 126623-65-2 ]
  • [ 127872-20-2 ]
  • 16
  • [ 126623-65-2 ]
  • [ 127872-14-4 ]
  • 17
  • C14H24N2O2 [ No CAS ]
  • [ 126623-65-2 ]
  • [ 1193523-43-1 ]
  • [ 1193523-42-0 ]
  • 18
  • [ 126623-65-2 ]
  • ethyl 3-[1-[(1-methylethyl)amino]ethyl]-1H-indole-2-acetate [ No CAS ]
  • 3-[(1,1-dimethylethyl)amino]carbonyl}-4-methyl-9H-carbazole-1-carboxylic acid ethyl ester [ No CAS ]
  • 19
  • [ 126623-65-2 ]
  • ethyl 3-[1-[(1-methylethyl)amino]-1-phenylmethyl]-1H-indole-2-acetate [ No CAS ]
  • 3-[(1,1-dimethylethyl)amino]carbonyl}-4-phenyl-9H-carbazole-1-carboxylic acid ethyl ester [ No CAS ]
  • 20
  • ethyl 3-[1-[(1-methylethyl)amino]-1-(4-nitrophenyl)methyl]-1H-indole-2-acetate [ No CAS ]
  • [ 126623-65-2 ]
  • 3-[(1,1-dimethylethyl)amino]carbonyl}-4-(4-nitrophenyl)-9H-carbazole-1-carboxylic acid ethyl ester [ No CAS ]
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