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[ CAS No. 101-39-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101-39-3
Chemical Structure| 101-39-3
Structure of 101-39-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 101-39-3 ]

Related Doc. of [ 101-39-3 ]

Alternatived Products of [ 101-39-3 ]

Product Details of [ 101-39-3 ]

CAS No. :101-39-3 MDL No. :MFCD00006976
Formula : C10H10O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 146.19 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 101-39-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.35
TPSA : 17.07 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.594 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 0.984 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.231 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 101-39-3 ]

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 [ 101-39-3 ]

* 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.

  • Upstream synthesis route of [ 101-39-3 ]
  • Downstream synthetic route of [ 101-39-3 ]

[ 101-39-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 101-39-3 ]
  • [ 13808-62-3 ]
YieldReaction ConditionsOperation in experiment
98% With tetrabutylammomium bromide; toluene-4-sulfonic acid hydrazide; sodium hydroxide In water at 80℃; for 10 h; Air atmosphere General procedure: A Schlenk tube with a magnetic stir bar charged with α,β-unsaturated carbonyl compounds (0.5 mmol, 1 equiv), tosyl hydrazide (0.6 mmol, 1.2 equiv), NaOH (1.5 equiv), (n-Bu)4NBr (1.5 equiv). The reaction vessel was placed in an 80 °C oil bath, and then stirring at this temperature for 10 h. The reaction mixture was then allowed to cool to ambient temperature, and diluted with 20 mL of ethyl acetate, and washed with brine (15 mL), water (15 mL), and then the organic layer was dried over Na2SO4. After concentrated in vacuo, the crude product was purified by column chromatography. The identity and purity of the known product was confirmed by 1H NMR, 13C NMR, and GC-MS.
Reference: [1] Tetrahedron, 2011, vol. 67, # 49, p. 9618 - 9621
  • 2
  • [ 101-39-3 ]
  • [ 1199-77-5 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2010, vol. 185, # 12, p. 2393 - 2401
[2] Chemische Berichte, 1886, vol. 19, p. 526
  • 3
  • [ 101-39-3 ]
  • [ 1197-33-7 ]
  • [ 1199-77-5 ]
Reference: [1] Chemistry Letters, 1990, # 4, p. 571 - 574
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