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[ CAS No. 6099-03-2 ] {[proInfo.proName]}

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Chemical Structure| 6099-03-2
Chemical Structure| 6099-03-2
Structure of 6099-03-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6099-03-2 ]

CAS No. :6099-03-2 MDL No. :MFCD00064238
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FEGVSPGUHMGGBO-VOTSOKGWSA-N
M.W : 178.18 Pubchem ID :734154
Synonyms :

Calculated chemistry of [ 6099-03-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.6
TPSA : 46.53 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.05 mg/ml ; 0.00591 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.699 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.84 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 6099-03-2 ]

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 [ 6099-03-2 ]

* 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.

  • Upstream synthesis route of [ 6099-03-2 ]
  • Downstream synthetic route of [ 6099-03-2 ]

[ 6099-03-2 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 6099-03-2 ]
  • [ 6342-77-4 ]
YieldReaction ConditionsOperation in experiment
99% With palladium on activated charcoal; hydrogen In methanol at 20℃; [00324j Synthesis of compound 9.3. Into a 2-L 3-necked round-bottom flask, was placed a solution of compound 9.2 (25.6 g, 143.67 mmol, 1.00 equiv) in methanol (1 L) and Pd/C (8 g). Hydrogen gas was introduced and reaction was stirred overnight at room temperature. Solids were filtered out, and solvents removed under reduced pressure to furnish 25.7 g (99percent) of compound 9.3 as a white solid.
Reference: [1] Applied Organometallic Chemistry, 2011, vol. 25, # 1, p. 1 - 8
[2] Patent: WO2014/182950, 2014, A1, . Location in patent: Paragraph 00322; 00324
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 336 - 343
[4] Journal of Organic Chemistry, 1970, vol. 35, p. 647 - 651
  • 2
  • [ 141-82-2 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
YieldReaction ConditionsOperation in experiment
98% With piperidine In pyridine at 85℃; [00323j Synthesis of compound 9.2. A 500-mL 3-necked round-bottom flask was charged with solution of compound 9.1 (20 g, 146.90 mmol, 1.00 equiv) in pyridine (250 mL), propanedioic acid (18.3 g, 175.86 mmol, 1.20 equiv), and piperidine (2.5 g, 29.36 mmol, 0.20 equiv). Reaction was stirred overnight at 85 °C. Upon completion, solvents were reduced under vacuum and pH value of the solution was adjusted to 3.0 using HC1. Resulting solids were collected by filtration, which provided 25.6 g (98percent) of compound 9.2 as a white solid.
Reference: [1] Patent: WO2014/182950, 2014, A1, . Location in patent: Paragraph 00322; 00323
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 336 - 343
[3] Journal of the Indian Chemical Society, 1988, vol. 65, # 3, p. 187 - 191
[4] Molecules, 2009, vol. 14, # 10, p. 4166 - 4179
[5] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 15, p. 4513 - 4519
[6] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 53 - 56
[7] Molecules, 2014, vol. 19, # 10, p. 16058 - 16081
[8] Chemistry - A European Journal, 2017, vol. 23, # 3, p. 554 - 557
  • 3
  • [ 64-19-7 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
YieldReaction ConditionsOperation in experiment
53%
Stage #1: at 10 - 100℃; for 1.5 h;
Stage #2: at 185 - 190℃; for 10 h; Reflux
General procedure: Acrylic acids 3a-f were prepared according to Chiriac et al.10 A 500 mL three necked round bottom flask equipped with a reflux condenser carrying calcium chloride guard tube, kept in ice-bath, was charged with acetic acid (0.7 mol). Under stirring, sodium borohydride (0.133 mol) was added slowly in small portions into the flask. During this the temperature was maintained below 10°C. The mixture was stirred for half hour at RT and then for one hour at 90-100°C in an oil bath. To this solution, aldehyde (0.1 mol) was added and then N-methyl pyrrolidone (9.91 g) was added as solvent. This solution was refluxed at 185-90°C for 10 hr in an oil bath. After cooling to RT, the above reaction mixture was treated with 50 mL of water and then with saturated sodium bicarbonate solution with vigorous shaking. There was an alkaline reaction and after completion of the reaction it was filtered. To remove the unreactive aldehyde, the filtrate was distilled under vacuum, until the distillate was no longer cloudy. The solution was treated with hydrochloric acid solution (2.7 N) till there was no further reaction. The precipitates of acid were obtained. Absence of spot of aldehyde on thin layer chromatographic plates revealed the homogeneity of acid.
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 12, p. 1513 - 1520
  • 4
  • [ 2033-24-1 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 88, p. 71942 - 71954
  • 5
  • [ 529-28-2 ]
  • [ 79-10-7 ]
  • [ 6099-03-2 ]
Reference: [1] Applied Organometallic Chemistry, 2012, vol. 26, # 1, p. 16 - 20
  • 6
  • [ 33877-05-3 ]
  • [ 6099-03-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 7
  • [ 108-24-7 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 8, p. 2130 - 2134
  • 8
  • [ 4887-24-5 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6183 - 6196
  • 9
  • [ 612-16-8 ]
  • [ 6099-03-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 10
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 11
  • [ 90-02-8 ]
  • [ 6099-03-2 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1928, p. 119
  • 12
  • [ 141-82-2 ]
  • [ 135-02-4 ]
  • [ 6099-03-2 ]
  • [ 103095-63-2 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1928, p. 119
  • 13
  • [ 22738-82-5 ]
  • [ 7732-18-5 ]
  • [ 141-82-2 ]
  • [ 124-38-9 ]
  • [ 6099-03-2 ]
  • [ 135-02-4 ]
Reference: [1] Journal of the Chemical Society, 1888, vol. 53, p. 143
  • 14
  • [ 6099-03-2 ]
  • [ 33538-83-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 19, p. 2473 - 2476
[2] Tetrahedron Letters, 2015, vol. 56, # 8, p. 1045 - 1048
  • 15
  • [ 6099-03-2 ]
  • [ 1504-74-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 19, p. 2473 - 2476
  • 16
  • [ 6099-03-2 ]
  • [ 193546-31-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
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