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[ CAS No. 63076-51-7 ] {[proInfo.proName]}

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Chemical Structure| 63076-51-7
Chemical Structure| 63076-51-7
Structure of 63076-51-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63076-51-7 ]

CAS No. :63076-51-7 MDL No. :MFCD01074541
Formula : C5H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VTTDFSNKIMAQTB-UHFFFAOYSA-N
M.W : 113.95 Pubchem ID :2734327
Synonyms :

Calculated chemistry of [ 63076-51-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.17
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : -0.86
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 8.96 mg/ml ; 0.0787 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 4.25 mg/ml ; 0.0373 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.13
Solubility : 153.0 mg/ml ; 1.35 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 63076-51-7 ]

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

Application In Synthesis of [ 63076-51-7 ]

* 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 [ 63076-51-7 ]

[ 63076-51-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 176088-59-8 ]
  • [ 63076-51-7 ]
  • [ 1525422-36-9 ]
YieldReaction ConditionsOperation in experiment
81% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; palladium diacetate; potassium carbonate In toluene for 2h; Reflux; Inert atmosphere; 12 EXAMPLE 12: 6-CYCLOPENTYL-2-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE The title compound was prepared, following the general procedure C as described in Example 1. 6-Bromo-2-methyl-2,3-dihydro-1H-inden-1-one (2.00 g, 8.89 mmol), cyclopentylboronic acid (2.03 g, 17.8 mmol), potassium carbonate (3.68 g, 26.7 mmol), palladium (II) acetate (0.080 g, 0.355 mmol) and 1,1′-bis(diphenylphosphino)ferrocene (dppf ligand; 0.246 g, 0.444 mmol) in toluene (20 mL) were reacted at reflux under argon atmosphere for 2 h followed by distillation through Kugelrohr (140° C./0.15 mbar) to give 6-cyclopentyl-2-methyl-2,3-dihydro-1H-inden-1-one as a colorless liquid (0.50 g, 26% yield). Odor description: fruity fatty floral, peachy, green rosy. 1H NMR (300 MHz, CDCl3): =7.63 (s, 1H), 7.48 (d, J=7.8 Hz, 1H), 7.35 (d, J=7.8 Hz, 1H), 3.35 (dd, J=18.0, 9.0 Hz, 1H), 2.98-3.10 (m, 1H), 2.64-2.73 (m, 2H), 2.07-2.09 (m, 2H), 1.58-1.81 (m, 6H), 1.30 (d, J=7.5 Hz, 3H) ppm; 13C NMR (75 MHz, CDCl3): δ=209.7 (s), 151.2 (s), 146.2 (s), 136.4 (s), 134.4 (d), 126.2 (d), 121.8 (d), 45.6 (d), 42.4 (d), 34.7×2 (t), 34.6 (t), 25.5×2 (t), 16.4 (q) ppm; GC/MS (EI): m/z (%): 214 (100) [M+], 199 (55), 186 (39), 172 (61), 157 (47), 143 (32), 129 (59), 115 (40).
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