Home Cart 0 Sign in  

[ CAS No. 40204-26-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40204-26-0
Chemical Structure| 40204-26-0
Structure of 40204-26-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 40204-26-0 ]

Related Doc. of [ 40204-26-0 ]

Alternatived Products of [ 40204-26-0 ]

Product Details of [ 40204-26-0 ]

CAS No. :40204-26-0 MDL No. :MFCD00138132
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CFLAHQSWDKNWPW-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :181659
Synonyms :

Calculated chemistry of [ 40204-26-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.89
TPSA : 63.6 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.63 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.477 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.04 mg/ml ; 0.00533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 40204-26-0 ]

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 [ 40204-26-0 ]

* 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 [ 40204-26-0 ]
  • Downstream synthetic route of [ 40204-26-0 ]

[ 40204-26-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 2033-24-1 ]
  • [ 100-51-6 ]
  • [ 40204-26-0 ]
YieldReaction ConditionsOperation in experiment
48% at 80℃; Inert atmosphere To a flame dried 150 mL pressure tube under argon was added Meldrum’s acid (2.00 g, 13.8 mmol) and anhydrous MeCN (40 mL).To the resulting solution was added benzyl alcohol (1.44 mL, 13.8 mmol), the tube was tightly capped, and refluxed overnight. The reaction was concentrated under reduced pressure and purified with column chromatography (70/30 hexanes/EtOAc) to give 16b (1.28 g, 6.59 mmol) as a colorless oil in 48percent yield.
Reference: [1] Helvetica Chimica Acta, 2002, vol. 85, # 1, p. 288 - 319
[2] Heterocycles, 1993, vol. 35, # 2, p. 1205 - 1235
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 3, p. 1143 - 1148
[4] Journal of Organometallic Chemistry, 2001, vol. 619, # 1-2, p. 179 - 193
[5] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 21, p. 4933 - 4936
[6] Tetrahedron, 1993, vol. 49, # 17, p. 3479 - 3488
[7] Tetrahedron Letters, 1997, vol. 38, # 44, p. 7737 - 7740
[8] Tetrahedron Letters, 2003, vol. 44, # 40, p. 7499 - 7502
[9] Journal of Chemical Research, 2006, # 9, p. 586 - 588
[10] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 24, p. 6553 - 6557
[11] Organic Letters, 2013, vol. 15, # 10, p. 2426 - 2429
[12] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4367 - 4371
[13] Beilstein Journal of Organic Chemistry, 2016, vol. 12, p. 1153 - 1169
[14] Chemical Communications, 2017, vol. 53, # 13, p. 2170 - 2173
  • 2
  • [ 141-82-2 ]
  • [ 100-51-6 ]
  • [ 40204-26-0 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 49, p. 5535 - 5537
[2] Australian Journal of Chemistry, 2007, vol. 60, # 11, p. 821 - 823
[3] Justus Liebigs Annalen der Chemie, 1966, vol. 699, p. 195 - 205
[4] Australian Journal of Chemistry, 1980, vol. 33, # 5, p. 1095 - 1104
[5] Patent: US2008/4237, 2008, A1, . Location in patent: Page/Page column 11
[6] Patent: US2008/85871, 2008, A1, . Location in patent: Page/Page column 7-10
  • 3
  • [ 15014-25-2 ]
  • [ 40204-26-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 21, p. 4197 - 4210
[2] Journal of Medicinal Chemistry, 2000, vol. 43, # 20, p. 3614 - 3623
[3] Journal of Chemical Research, 2005, # 5, p. 332 - 334
[4] Patent: EP885869, 1998, A1,
  • 4
  • [ 72594-86-6 ]
  • [ 40204-26-0 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 24, p. 9045 - 9050
  • 5
  • [ 124853-79-8 ]
  • [ 40204-26-0 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 23, p. 3073 - 3076
  • 6
  • [ 141-82-2 ]
  • [ 100-39-0 ]
  • [ 40204-26-0 ]
Reference: [1] Synthesis, 2010, # 10, p. 1697 - 1701
  • 7
  • [ 141-82-2 ]
  • [ 100-44-7 ]
  • [ 40204-26-0 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1533 - 1536
  • 8
  • [ 105-53-3 ]
  • [ 100-51-6 ]
  • [ 40204-26-0 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 1995, vol. 43, # 4, p. 1052 - 1056
  • 9
  • [ 40204-26-0 ]
  • [ 75-65-0 ]
  • [ 72594-86-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 17, p. 2175 - 2188
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 40204-26-0 ]

Aryls

Chemical Structure| 4126-60-7

[ 4126-60-7 ]

Methyl 3-(benzyloxy)propanoate

Similarity: 0.97

Chemical Structure| 122-63-4

[ 122-63-4 ]

Benzyl propionate

Similarity: 0.94

Chemical Structure| 175867-90-0

[ 175867-90-0 ]

Diethyl 2-((benzyloxy)methyl)malonate

Similarity: 0.92

Chemical Structure| 27912-85-2

[ 27912-85-2 ]

3-(Benzyloxy)propanoic acid

Similarity: 0.91

Chemical Structure| 17701-61-0

[ 17701-61-0 ]

Benzyl 3-hydroxy-2,2-dimethylpropanoate

Similarity: 0.89

Esters

Chemical Structure| 4126-60-7

[ 4126-60-7 ]

Methyl 3-(benzyloxy)propanoate

Similarity: 0.97

Chemical Structure| 122-63-4

[ 122-63-4 ]

Benzyl propionate

Similarity: 0.94

Chemical Structure| 175867-90-0

[ 175867-90-0 ]

Diethyl 2-((benzyloxy)methyl)malonate

Similarity: 0.92

Chemical Structure| 17701-61-0

[ 17701-61-0 ]

Benzyl 3-hydroxy-2,2-dimethylpropanoate

Similarity: 0.89

Chemical Structure| 1347024-62-7

[ 1347024-62-7 ]

1-Benzyl 3-ethyl 2,2-dimethylmalonate

Similarity: 0.89

Carboxylic Acids

Chemical Structure| 27912-85-2

[ 27912-85-2 ]

3-(Benzyloxy)propanoic acid

Similarity: 0.91

Chemical Structure| 127457-63-0

[ 127457-63-0 ]

3-(2-(2-(Benzyloxy)ethoxy)ethoxy)propanoic acid

Similarity: 0.89

Chemical Structure| 103-40-2

[ 103-40-2 ]

4-(Benzyloxy)-4-oxobutanoic acid

Similarity: 0.86

Chemical Structure| 146004-98-0

[ 146004-98-0 ]

16-(Benzyloxy)-16-oxohexadecanoic acid

Similarity: 0.84

Chemical Structure| 67852-88-4

[ 67852-88-4 ]

10-(Benzyloxy)-10-oxodecanoic acid

Similarity: 0.84