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Chemistry
Organic Building Blocks
Aryls
bicyclo[4.2.0]octa-1,3,5-triene
Bicyclo[4.2.0]octa-1,3,5-trien-3-ylmethanol
Chemistry
Organic Building Blocks
Aryls
Alcohols Benzene Compounds
bicyclo[4.2.0]octa-1,3,5-triene

[ CAS No. 53076-11-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 53076-11-2
Chemical Structure| 53076-11-2
Structure of 53076-11-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53076-11-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 53076-11-2 ]

SDS Specification
Alternatived Products of [ 53076-11-2 ]
Product Citations

Product Details of [ 53076-11-2 ]

CAS No. :53076-11-2 MDL No. :MFCD09842342
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :CUVVWDAHRRSSII-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :18965787
Synonyms :

Calculated chemistry of [ 53076-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.39
TPSA : 20.23 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 6.41 mg/ml ; 0.0478 mol/l
Class : Very soluble
Log S (Ali) : -0.42
Solubility : 50.7 mg/ml ; 0.378 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.241 mg/ml ; 0.0018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 53076-11-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53076-11-2 ]

* 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 [ 53076-11-2 ]

[ 53076-11-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 628-16-0 ]
  • [ 107-19-7 ]
  • [ 53076-11-2 ]
Reference： [1]Journal of the American Chemical Society,1974,vol. 96,p. 4996 - 4998
  • 2
  • [ 53076-11-2 ]
  • [ 250337-98-5 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
  • 3
  • [ 112892-88-3 ]
  • [ 53076-11-2 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
  • 4
  • [ 694-87-1 ]
  • [ 53076-11-2 ]
Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
  • 5
  • [ 53076-11-2 ]
  • (S)-2-amino-3-(1,2-dihydrobenzocyclobuten-4-yl)propionic acid methyl ester [ No CAS ]
Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
  • 6
  • [ 53076-11-2 ]
  • (R)-2-amino-3-(1,2-dihydrobenzocyclobuten-4-yl)propionic acid methyl ester [ No CAS ]
Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
  • 7
  • [ 53076-11-2 ]
  • (S)-2-amino-3-(1,2-dihydrobenzocyclobuten-4-yl)-2-methylpropionic acid methyl ester [ No CAS ]
Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568
  • 8
  • [ 53076-11-2 ]
  • [ 250338-04-6 ]
Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2003,vol. 42,p. 863 - 872
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2565 - 2568

Tags: 53076-11-2 synthesis path| 53076-11-2 SDS| 53076-11-2 COA| 53076-11-2 purity| 53076-11-2 application| 53076-11-2 NMR| 53076-11-2 COA| 53076-11-2 structure

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Chemistry
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Benzene Compounds
bicyclo[4.2.0]octa-1,3,5-triene
Chemistry
Organic Building Blocks
Alcohols
Chemistry
Organic Building Blocks
Aryls

Technical Information

• Appel Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Vilsmeier-Haack Reaction
Historical Records

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[ 53076-11-2 ]

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