Home Cart 0 Sign in  
X

[ CAS No. 2892-62-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2892-62-8
Chemical Structure| 2892-62-8
Chemical Structure| 2892-62-8
Structure of 2892-62-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2892-62-8 ]

Related Doc. of [ 2892-62-8 ]

Alternatived Products of [ 2892-62-8 ]

Product Details of [ 2892-62-8 ]

CAS No. :2892-62-8 MDL No. :MFCD00037150
Formula : C12H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XBRWELTXMQSEIN-UHFFFAOYSA-N
M.W : 226.27 Pubchem ID :65108
Synonyms :
Chemical Name :3,4-Dibutoxycyclobut-3-ene-1,2-dione

Calculated chemistry of [ 2892-62-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.78
TPSA : 52.6 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.28 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.15 mg/ml ; 0.000665 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0843 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.58

Safety of [ 2892-62-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2892-62-8 ]

* 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 [ 2892-62-8 ]
  • Downstream synthetic route of [ 2892-62-8 ]

[ 2892-62-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2892-51-5 ]
  • [ 71-36-3 ]
  • [ 2892-62-8 ]
YieldReaction ConditionsOperation in experiment
74% for 3 h; Reflux A solution of squaric acid (1) (2.00 g, 17.54 mmol) in n-BuOH (50 mL) was refluxed under stirring for 3 h. After cooling on an ice bath, 50 mL of diethyl ether (Et2O) was added to the mixture, which was sequentially washed with cold distilled water, cold saturated aqueous NaHCO3, and cold distilled water. The organic layer, after separation, was dried over anhydrous sodium sulphate and the solvent removed under reduced pressure. The resulting brownish oil (2.92 g, 74percent yield) was chromatographically pure and used in the next reaction without further purification. Yield: 74percent.
Reference: [1] Canadian Journal of Chemistry, 1986, vol. 64, p. 2267 - 2273
[2] Bulletin de la Societe Chimique de France, 1990, # 3, p. 367 - 374
[3] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3803 - 3814
[4] Journal of Molecular Structure, 2009, vol. 936, # 1-3, p. 239 - 249
[5] Comptes Rendus Chimie, 2012, vol. 15, # 5, p. 454 - 462
[6] Justus Liebigs Annalen der Chemie, 1965, vol. 686, p. 55 - 63
[7] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1990, vol. 45, # 4, p. 490 - 496
[8] Tetrahedron, 2001, vol. 57, # 45, p. 9325 - 9333
[9] Patent: US4927970, 1990, A,
[10] Patent: US4927970, 1990, A,
[11] Patent: US4927970, 1990, A,
[12] Chemistry - A European Journal, 2016, vol. 22, # 29, p. 10179 - 10186
[13] Dyes and Pigments, 2017, vol. 147, p. 120 - 129
  • 2
  • [ 3200-96-2 ]
  • [ 71-36-3 ]
  • [ 2892-62-8 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 1, p. 1 - 8
[2] Justus Liebigs Annalen der Chemie, 1965, vol. 686, p. 55 - 63
  • 3
  • [ 588-43-2 ]
  • [ 2892-51-5 ]
  • [ 71-36-3 ]
  • [ 2892-62-8 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 12, p. 2177 - 2180
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2892-62-8 ]

Alkenes

Chemical Structure| 61699-62-5

[ 61699-62-5 ]

3,4-Diisopropoxycyclobut-3-ene-1,2-dione

Similarity: 0.98

Chemical Structure| 5222-73-1

[ 5222-73-1 ]

3,4-Dimethoxy-3-cyclobutene-1,2-dione

Similarity: 0.95

Chemical Structure| 303-98-0

[ 303-98-0 ]

(all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione

Similarity: 0.69

Chemical Structure| 10493-98-8

[ 10493-98-8 ]

2-Hydroxycyclopent-2-en-1-one

Similarity: 0.60

Chemical Structure| 68227-51-0

[ 68227-51-0 ]

2-Methyl-5-oxocyclopent-1-en-1-yl butyrate

Similarity: 0.60

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 61699-62-5

[ 61699-62-5 ]

3,4-Diisopropoxycyclobut-3-ene-1,2-dione

Similarity: 0.98

Chemical Structure| 5222-73-1

[ 5222-73-1 ]

3,4-Dimethoxy-3-cyclobutene-1,2-dione

Similarity: 0.95

Chemical Structure| 605-94-7

[ 605-94-7 ]

2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Similarity: 0.71

Chemical Structure| 303-98-0

[ 303-98-0 ]

(all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione

Similarity: 0.69

Chemical Structure| 10493-98-8

[ 10493-98-8 ]

2-Hydroxycyclopent-2-en-1-one

Similarity: 0.60

Ethers

Chemical Structure| 61699-62-5

[ 61699-62-5 ]

3,4-Diisopropoxycyclobut-3-ene-1,2-dione

Similarity: 0.98

Chemical Structure| 5222-73-1

[ 5222-73-1 ]

3,4-Dimethoxy-3-cyclobutene-1,2-dione

Similarity: 0.95

Chemical Structure| 605-94-7

[ 605-94-7 ]

2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Similarity: 0.71

Chemical Structure| 303-98-0

[ 303-98-0 ]

(all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione

Similarity: 0.69

Chemical Structure| 20351-79-5

[ 20351-79-5 ]

8-Methoxychroman-4-one

Similarity: 0.59

Ketones

Chemical Structure| 61699-62-5

[ 61699-62-5 ]

3,4-Diisopropoxycyclobut-3-ene-1,2-dione

Similarity: 0.98

Chemical Structure| 5222-73-1

[ 5222-73-1 ]

3,4-Dimethoxy-3-cyclobutene-1,2-dione

Similarity: 0.95

Chemical Structure| 27538-09-6

[ 27538-09-6 ]

5-Ethyl-4-hydroxy-2-methylfuran-3(2H)-one

Similarity: 0.78

Chemical Structure| 3658-77-3

[ 3658-77-3 ]

4-Hydroxy-2,5-dimethylfuran-3(2H)-one

Similarity: 0.78

Chemical Structure| 492-94-4

[ 492-94-4 ]

1,2-Di(furan-2-yl)ethane-1,2-dione

Similarity: 0.74