Home Cart 0 Sign in  
X

[ CAS No. 26537-68-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 26537-68-8
Chemical Structure| 26537-68-8
Chemical Structure| 26537-68-8
Structure of 26537-68-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 26537-68-8 ]

Related Doc. of [ 26537-68-8 ]

Alternatived Products of [ 26537-68-8 ]

Product Details of [ 26537-68-8 ]

CAS No. :26537-68-8 MDL No. :MFCD01006722
Formula : C9H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BENJFDPHDCGUAQ-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :595655
Synonyms :

Calculated chemistry of [ 26537-68-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 50.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.513 mg/ml ; 0.00316 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.478 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.363 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 26537-68-8 ]

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

Application In Synthesis of [ 26537-68-8 ]

* 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 [ 26537-68-8 ]
  • Downstream synthetic route of [ 26537-68-8 ]

[ 26537-68-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 40800-90-6 ]
  • [ 26537-68-8 ]
YieldReaction ConditionsOperation in experiment
97.5% With sodium hydroxide In methanol at 0 - 60℃; 152 g of o-hydroxyphenylacetic acid was added to the reaction flask. 500 g of acetic anhydride and 250 g of trimethyl orthoformate, The temperature was raised to 80-100 ° C for 6 hours. The solvent was evaporated under reduced pressure to give a yellow solid. After adding 500 g of methanol to the solid and stirring and dissolving, the temperature was controlled at 0-10 ° C, 180 g of a 30percent sodium hydroxide solution was added dropwise, and the mixture was heated to 50-60 ° C for 3-6 hours. Methanol was recovered under reduced pressure, and 300 g of drinking water was added to the residue. The temperature of the solution was adjusted to 30 ° C or less, 160 g of 30percent hydrochloric acid was added dropwise to adjust pH 1-2, the temperature was lowered to 0-10 ° C, and the mixture was decanted for 3 hours, filtered, and washed with solid water. Drying in vacuo gave 158 g of a white solid, yield 97.5percent.
Reference: [1] Patent: CN108239054, 2018, A, . Location in patent: Paragraph 0009; 0015; 0016; 0018; 0020; 0022; 0024
  • 2
  • [ 131-76-0 ]
  • [ 26537-68-8 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 24, p. 5710 - 5713
[2] Journal of Organic Chemistry, 1986, vol. 51, # 22, p. 4208 - 4212
[3] Journal of the American Chemical Society, 1984, vol. 106, p. 2696
[4] Patent: WO2006/72430, 2006, A1, . Location in patent: Page/Page column 33
[5] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
[6] Journal of the American Chemical Society, 1941, vol. 63, p. 2762,2764
[7] Patent: US2009/258876, 2009, A1, . Location in patent: Page/Page column 8
[8] Patent: EP2108649, 2009, A1, . Location in patent: Page/Page column 12
  • 3
  • [ 4687-25-6 ]
  • [ 26537-68-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 9, p. 1479 - 1486
[2] Patent: WO2009/85256, 2009, A1, . Location in patent: Page/Page column 40; 50
  • 4
  • [ 4687-24-5 ]
  • [ 26537-68-8 ]
Reference: [1] Patent: WO2005/94818, 2005, A1, . Location in patent: Page/Page column 42
  • 5
  • [ 59214-70-9 ]
  • [ 124-38-9 ]
  • [ 26537-68-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 3844 - 3847
  • 6
  • [ 93334-77-1 ]
  • [ 26537-68-8 ]
  • [ 131-76-0 ]
Reference: [1] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
  • 7
  • [ 4732-72-3 ]
  • [ 26537-68-8 ]
Reference: [1] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
[2] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
[3] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
  • 8
  • [ 93334-77-1 ]
  • [ 26537-68-8 ]
Reference: [1] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
[2] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
  • 9
  • [ 859979-88-7 ]
  • [ 26537-68-8 ]
Reference: [1] Helvetica Chimica Acta, 1937, vol. 20, p. 883,890
  • 10
  • [ 194278-43-8 ]
  • [ 26537-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 12, p. 1053 - 1056
  • 11
  • [ 129-92-0 ]
  • [ 26537-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 12, p. 1053 - 1056
  • 12
  • [ 59214-70-9 ]
  • [ 109-72-8 ]
  • [ 60-29-7 ]
  • [ 26537-68-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 1655
  • 13
  • [ 26537-68-8 ]
  • [ 4687-25-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 1, p. 95 - 103
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 26537-68-8 ]

Carboxylic Acids

Chemical Structure| 2786-05-2

[ 2786-05-2 ]

Dibenzo[b,d]furan-4-carboxylic acid

Similarity: 0.89

Chemical Structure| 64175-51-5

[ 64175-51-5 ]

2-(Benzofuran-3-yl)acetic acid

Similarity: 0.89

Chemical Structure| 166599-84-4

[ 166599-84-4 ]

Benzofuran-4-carboxylic acid

Similarity: 0.88

Chemical Structure| 35700-40-4

[ 35700-40-4 ]

2,3-Dihydrobenzofuran-7-carboxylic acid

Similarity: 0.86

Chemical Structure| 5628-61-5

[ 5628-61-5 ]

4-Methoxy-2,3-dimethylbenzoic acid

Similarity: 0.84

Related Parent Nucleus of
[ 26537-68-8 ]

Benzofurans

Chemical Structure| 64175-51-5

[ 64175-51-5 ]

2-(Benzofuran-3-yl)acetic acid

Similarity: 0.89

Chemical Structure| 166599-84-4

[ 166599-84-4 ]

Benzofuran-4-carboxylic acid

Similarity: 0.88

Chemical Structure| 35700-40-4

[ 35700-40-4 ]

2,3-Dihydrobenzofuran-7-carboxylic acid

Similarity: 0.86

Chemical Structure| 41019-56-1

[ 41019-56-1 ]

Methyl benzofuran-4-carboxylate

Similarity: 0.86

Chemical Structure| 588703-29-1

[ 588703-29-1 ]

Methyl benzofuran-6-carboxylate

Similarity: 0.86