Home Cart 0 Sign in  
X

[ CAS No. 85-42-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 85-42-7
Chemical Structure| 85-42-7
Chemical Structure| 85-42-7
Structure of 85-42-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 85-42-7 ]

Related Doc. of [ 85-42-7 ]

Alternatived Products of [ 85-42-7 ]

Product Details of [ 85-42-7 ]

CAS No. :85-42-7 MDL No. :MFCD00064863
Formula : C8H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MUTGBJKUEZFXGO-UHFFFAOYSA-N
M.W : 154.16 Pubchem ID :85689
Synonyms :

Calculated chemistry of [ 85-42-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.83
TPSA : 43.37 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.45 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.17 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 11.2 mg/ml ; 0.0726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 85-42-7 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P261-P272-P280-P285-P302+P352-P304+P341-P305+P351+P338-P310-P333+P313-P342+P311-P363-P501 UN#:N/A
Hazard Statements:H317-H318-H334 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85-42-7 ]

* 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.

  • Upstream synthesis route of [ 85-42-7 ]
  • Downstream synthetic route of [ 85-42-7 ]

[ 85-42-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 85-42-7 ]
  • [ 7506-66-3 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 11, p. 2259 - 2267
  • 2
  • [ 85-44-9 ]
  • [ 85-42-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2005, vol. 44, # 13, p. 2021 - 2023
[2] Patent: US2012/116099, 2012, A1, . Location in patent: Page/Page column 10
  • 3
  • [ 2426-02-0 ]
  • [ 85-42-7 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 12, p. 1259 - 1260
[2] Gazzetta Chimica Italiana, 1909, vol. 39 II, p. 153
  • 4
  • [ 85-43-8 ]
  • [ 85-42-7 ]
Reference: [1] Patent: US2005/38283, 2005, A1, . Location in patent: Page/Page column 31
  • 5
  • [ 635-08-5 ]
  • [ 85-42-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 258, p. 217
[2] Justus Liebigs Annalen der Chemie, 1890, vol. 258, p. 217
  • 6
  • [ 1687-30-5 ]
  • [ 85-42-7 ]
Reference: [1] Russian Journal of Organic Chemistry, 1999, vol. 35, # 4, p. 519 - 521
  • 7
  • [ 38765-78-5 ]
  • [ 85-42-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1909, vol. 39 II, p. 153
  • 8
  • [ 610-09-3 ]
  • [ 85-42-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 258, p. 217
  • 9
  • [ 85-42-7 ]
  • [ 3971-29-7 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 60℃;
Stage #2: With water In tetrahydrofuran
A solution of hexahydrophthalic anhydride (mixture of isomers, 5.00 g, 32.0 mmol) in anhydrous tetrahydrofuran (30 mL) was added dropwise to a 0 °C cooled suspension of lithium aluminium hydride (4.21 g, 110 mol) in anhydrous tetrahydrofuran (200 mL). The reaction mixture was heated to 60 °C for 2 h. The reaction mixture was cooled to 0 °C, and crushed ice was carefully added to neutralize the excess of lithium aluminium hydride. The precipitate was filtered, and the mixture was extracted with ethyl acetate. The combined organic layers were washed with brine, dried and evaporated. The crude residue was triturated in diethyl ether to give 54. Yield 75percent. 1H NMR (400 MHz, CDCl3): δ 1.36-1.55 (m, 8H), 1.91-1.96 (m, 2H), 2.76 (br s, 2H, disappeared on treatment with D2O), 3.58 (dd, J = 11.0 and 4.1 Hz, 2H), 3.77 ppm (dd, J = 11.0 and 8.2 Hz, 2H). MS (ESI): m/z: 145 [M + H]+, 167 [M + Na]+. IR: ν 3389 cm-1. Anal. Calcd. for C8H16O2: C, 66.63percent; H, 11.18percent. Found: C, 66.57percent; H, 11.16percent.
Reference: [1] Journal of Chemical Research - Part S, 2003, # 8, p. 522 - 525
[2] Journal of Organic Chemistry, 2007, vol. 72, # 22, p. 8434 - 8451
[3] Tetrahedron Letters, 2007, vol. 48, # 43, p. 7595 - 7598
[4] European Journal of Medicinal Chemistry, 2011, vol. 46, # 11, p. 5641 - 5653
[5] Recueil des Travaux Chimiques des Pays-Bas, 1993, vol. 112, # 4, p. 237 - 246
Same Skeleton Products
Historical Records