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[ CAS No. 29976-82-7 ] {[proInfo.proName]}

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Chemical Structure| 29976-82-7
Chemical Structure| 29976-82-7
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Product Details of [ 29976-82-7 ]

CAS No. :29976-82-7 MDL No. :MFCD00209591
Formula : C16H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OKAQJPKEOQHKKY-UHFFFAOYSA-N
M.W : 254.28 Pubchem ID :736658
Synonyms :

Calculated chemistry of [ 29976-82-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.34
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0293 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -4.51
Solubility : 0.00783 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00236 mg/ml ; 0.00000927 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 29976-82-7 ]

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 [ 29976-82-7 ]

* 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 [ 29976-82-7 ]
  • Downstream synthetic route of [ 29976-82-7 ]

[ 29976-82-7 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 4010-19-9 ]
  • [ 29976-82-7 ]
YieldReaction ConditionsOperation in experiment
75% With potassium hydroxide In pyridine at 100℃; for 0.5 h; 2-Benzoyloxy-5-methylacetophenone (I) (5g, 19.6mmol) was treated with 15g pulverized hot KOH in 25ml pyridine and heated at 100°C for 30min. The reaction mixture was poured in acidified (6N HCl) ice cold water. A yellow precipitate appeared was then filtered off. The residue was dried in vacuum. The crude product, 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione (II) was then recrystallized from petroleum ether as yellow shining plates. Yield: 75percent; amount of product isolated: 3.73g; m.p.: 95°C (lit. m.p. 94°C [34]).
Reference: [1] Journal of the Indian Chemical Society, 2006, vol. 83, # 8, p. 835 - 837
[2] European Journal of Medicinal Chemistry, 2014, vol. 73, p. 195 - 209
[3] Chemistry Letters, 2007, vol. 36, # 4, p. 522 - 523
[4] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7292 - 7297
[5] Journal of the Indian Chemical Society, 1986, vol. 63, p. 851 - 853
[6] Journal of the Indian Chemical Society, 1988, vol. 65, # 7, p. 522 - 524
[7] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
[8] Journal of Medicinal Chemistry, 2011, vol. 54, # 24, p. 8693 - 8701
[9] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2012, vol. 51, # 5, p. 770 - 773
[10] New Journal of Chemistry, 2017, vol. 41, # 18, p. 10020 - 10026
[11] Molecules, 2018, vol. 23, # 9,
  • 2
  • [ 1450-72-2 ]
  • [ 93-89-0 ]
  • [ 29976-82-7 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 13, p. 3552 - 3555
[2] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 20, p. 3005 - 3013
  • 3
  • [ 1450-72-2 ]
  • [ 65-85-0 ]
  • [ 29976-82-7 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 34, p. 3841 - 3843
  • 4
  • [ 1450-72-2 ]
  • [ 29976-82-7 ]
Reference: [1] Chemistry Letters, 2007, vol. 36, # 4, p. 522 - 523
[2] Journal of the Indian Chemical Society, 2006, vol. 83, # 8, p. 835 - 837
[3] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7292 - 7297
[4] Journal of Medicinal Chemistry, 2011, vol. 54, # 24, p. 8693 - 8701
[5] European Journal of Medicinal Chemistry, 2014, vol. 73, p. 195 - 209
[6] New Journal of Chemistry, 2017, vol. 41, # 18, p. 10020 - 10026
[7] Molecules, 2018, vol. 23, # 9,
  • 5
  • [ 1450-72-2 ]
  • [ 93-97-0 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Chemical Research, 2006, # 2, p. 133 - 134
  • 6
  • [ 98-88-4 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 24, p. 8693 - 8701
[2] European Journal of Medicinal Chemistry, 2014, vol. 73, p. 195 - 209
[3] New Journal of Chemistry, 2017, vol. 41, # 18, p. 10020 - 10026
[4] Molecules, 2018, vol. 23, # 9,
  • 7
  • [ 123-07-9 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
  • 8
  • [ 24539-92-2 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
  • 9
  • [ 3245-23-6 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4188 - 4201
  • 10
  • [ 27773-03-1 ]
  • [ 29976-82-7 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 9, p. 2511 - 2517
  • 11
  • [ 94-02-0 ]
  • [ 29976-82-7 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 9, p. 2511 - 2517
  • 12
  • [ 85892-91-7 ]
  • [ 29976-82-7 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 9, p. 2511 - 2517
  • 13
  • [ 110623-99-9 ]
  • [ 29976-82-7 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 9, p. 2511 - 2517
  • 14
  • [ 106-44-5 ]
  • [ 29976-82-7 ]
Reference: [1] Medicinal Chemistry Research, 2012, vol. 21, # 8, p. 1833 - 1849,17
  • 15
  • [ 140-39-6 ]
  • [ 29976-82-7 ]
Reference: [1] Medicinal Chemistry Research, 2012, vol. 21, # 8, p. 1833 - 1849,17
  • 16
  • [ 1450-72-2 ]
  • [ 98-88-4 ]
  • [ 29976-82-7 ]
Reference: [1] Medicinal Chemistry Research, 2012, vol. 21, # 8, p. 1833 - 1849,17
  • 17
  • [ 67801-43-8 ]
  • [ 29976-82-7 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 9, p. 2511 - 2517
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