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[ CAS No. 830-09-1 ] {[proInfo.proName]}

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Chemical Structure| 830-09-1
Chemical Structure| 830-09-1
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Product Details of [ 830-09-1 ]

CAS No. :830-09-1 MDL No. :MFCD00004398
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AFDXODALSZRGIH-QPJJXVBHSA-N
M.W : 178.19 Pubchem ID :699414
Synonyms :

Calculated chemistry of [ 830-09-1 ]

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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.298 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.0874 mg/ml ; 0.00049 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 : 1.69

Safety of [ 830-09-1 ]

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 [ 830-09-1 ]

* 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 [ 830-09-1 ]
  • Downstream synthetic route of [ 830-09-1 ]

[ 830-09-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 830-09-1 ]
  • [ 13623-25-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
  • 2
  • [ 830-09-1 ]
  • [ 62803-47-8 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
  • 3
  • [ 830-09-1 ]
  • [ 1929-29-9 ]
YieldReaction ConditionsOperation in experiment
95.2% With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 20℃; for 5 h; To a solution of 3-(4-methoxyphenyl)acrylic acid (15, 14.7 mmol) in THF (50 mL) was added a catalytic amount of 10percent palladium on activated carbon to carry out hydrogenation, followed by stirring for 5 h at room temperature. The mixture was filtered, and the filtrate was concentrated in vacuo to give a white solid with a yield of 95.2percent, mp 102-103 °C
95.2% With palladium 10% on activated carbon In tetrahydrofuran; methanol at 20℃; for 5 h; Plus p-methoxycinnamic acid(11a, 14.7 mmol), tetrahydrofuran (50 mL),Methanol (20 mL),Catalytic amount of 10percent Pd / C, hydrogen, The reaction was stirred at room temperature for 5 h. The reaction was terminated and the solid was filtered off. The solution was concentrated to dryness under reduced pressure to give a white solid, 95.2percent yield,
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 10, p. 3192 - 3203
[2] Pharmazie, 2010, vol. 65, # 12, p. 913 - 918
[3] Patent: CN106146450, 2016, A, . Location in patent: Paragraph 0162; 0163; 0164
[4] Canadian Journal of Chemistry, 2012, vol. 90, # 9, p. 758 - 761
[5] Synthetic Communications, 2012, vol. 42, # 6, p. 893 - 904
[6] Collection of Czechoslovak Chemical Communications, 1981, vol. 46, # 5, p. 1173 - 1187
[7] Journal of the Chemical Society, 1877, vol. 31, p. 409[8] Journal of the Chemical Society, 1878, vol. 33, p. 215
[9] Journal of the Chemical Society, 1929, p. 1448
[10] Journal fuer Praktische Chemie (Leipzig), 1982, vol. 324, # 3, p. 491 - 497
[11] Chemical Communications, 2004, # 8, p. 930 - 931
[12] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
[13] Journal of the Indian Chemical Society, 2013, vol. 90, # 10, p. 1853 - 1860
  • 4
  • [ 830-09-1 ]
  • [ 5597-50-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1981, vol. 46, # 5, p. 1173 - 1187
  • 5
  • [ 830-09-1 ]
  • [ 43212-67-5 ]
Reference: [1] Free Radical Biology and Medicine, 2011, vol. 50, # 10, p. 1447 - 1457
  • 6
  • [ 830-09-1 ]
  • [ 5678-45-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1912, vol. 389, p. 36,111
[2] Synthetic Communications, 1979, vol. 9, p. 705 - 712
  • 7
  • [ 141-82-2 ]
  • [ 123-11-5 ]
  • [ 5678-45-5 ]
  • [ 830-09-1 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1928, p. 119
  • 8
  • [ 830-09-1 ]
  • [ 68856-96-2 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 52, p. 7128 - 7130
[2] Tetrahedron Letters, 2012, vol. 53, # 52, p. 7128 - 7130
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