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[ CAS No. 676593-23-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 676593-23-0
Chemical Structure| 676593-23-0
Structure of 676593-23-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 676593-23-0 ]

CAS No. :676593-23-0 MDL No. :
Formula : C13H17BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OYGZETQPYJJBKY-UHFFFAOYSA-N
M.W : 216.08 Pubchem ID :24999077
Synonyms :

Calculated chemistry of [ 676593-23-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.87
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.64
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.052 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0415 mg/ml ; 0.000192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0234 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.93

Safety of [ 676593-23-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 676593-23-0 ]

* 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 [ 676593-23-0 ]

[ 676593-23-0 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 22526-24-5 ]
  • [ 676593-23-0 ]
  • 2,2-dimethyl-1-(4'-vinylbiphenyl-2-yl)propan-1-one [ No CAS ]
  • 3
  • [ 941320-76-9 ]
  • [ 676593-23-0 ]
  • 2,2-dimethyl-1-(4'-vinylbiphenyl-2-yl)propan-1-one [ No CAS ]
  • 5
  • [ 2039-82-9 ]
  • [ 126-30-7 ]
  • [ 676593-23-0 ]
  • 6
  • [ 116-14-3 ]
  • [ 676593-23-0 ]
  • [ 4714-11-8 ]
  • 7
  • [ 1131-33-5 ]
  • [ 676593-23-0 ]
  • [ 1590366-87-2 ]
  • 8
  • [ 694-59-7 ]
  • [ 676593-23-0 ]
  • [ 69135-05-3 ]
  • 9
  • [ 66-71-7 ]
  • copper (I) tert-butoxide [ No CAS ]
  • [ 676593-23-0 ]
  • C20H15CuN2 [ No CAS ]
  • 10
  • [ 34143-82-3 ]
  • [ 676593-23-0 ]
  • C22H19N [ No CAS ]
  • 11
  • [ 34143-82-3 ]
  • [ 676593-23-0 ]
  • 3-methyl-4'-vinyl-[1,1'-biphenyl]-2-carbaldehyde [ No CAS ]
  • 12
  • [ 2040-04-2 ]
  • [ 676593-23-0 ]
  • C17H16O2 [ No CAS ]
  • 13
  • [ 13606-95-6 ]
  • [ 676593-23-0 ]
  • N-[1-(4-ethylphenyl)butyl]pyridin-2-amine [ No CAS ]
  • 14
  • C16H18N2 [ No CAS ]
  • [ 676593-23-0 ]
  • C22H19N [ No CAS ]
  • 15
  • C16H18N2 [ No CAS ]
  • [ 676593-23-0 ]
  • C16H14O [ No CAS ]
  • 16
  • C16H15F3N2 [ No CAS ]
  • [ 676593-23-0 ]
  • C22H16F3N [ No CAS ]
  • 17
  • C16H15F3N2 [ No CAS ]
  • [ 676593-23-0 ]
  • C16H11F3O [ No CAS ]
  • 18
  • [ 1221640-33-0 ]
  • [ 201230-82-2 ]
  • [ 676593-23-0 ]
  • (2-(pyridin-2-yl)phenyl)(4-vinylphenyl)methanone [ No CAS ]
  • 19
  • C15H24O [ No CAS ]
  • [ 676593-23-0 ]
  • C23H30O [ No CAS ]
  • C23H30O [ No CAS ]
  • 20
  • [ 24424-99-5 ]
  • [ 676593-23-0 ]
  • [ 74-88-4 ]
  • [ 1076-96-6 ]
YieldReaction ConditionsOperation in experiment
74% General procedure: A 15 mL Schlenk tube equipped with a stirrer bar was chargedwith CuCl (10 mol%), L7 (13 mol%), LiOMe (2.5 equiv), and theappropriate boronic ester 1 or 4 (0.375 mmol). The vessel wasthen evacuated and filled with Ar (three cycles). DMA (0.5 mL)and (Boc)2O (0.25 mmol) were added sequentially under Ar, andthe mixture was stirred at 30 for 6 h. MeI (5 equiv) was thenadded in air, and the mixture was stirred at 30 for additional2 h. The mixture was finally diluted with EtOAc and washedwith sat. aq NaCl (20 mL). The aqueous phase was furtherextracted with EtOAc (3 × 20 mL), and the combined organicphases were dried (Na2SO4) and concentrated. The residue waspurified by column chromatography [silica gel EtOAc-hexane(1:100 to 1:50)].
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