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[ CAS No. 23652-67-7 ] {[proInfo.proName]}

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Chemical Structure| 23652-67-7
Chemical Structure| 23652-67-7
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Product Details of [ 23652-67-7 ]

CAS No. :23652-67-7 MDL No. :MFCD02974463
Formula : C8H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RNBWGWPKGHGLOY-AATRIKPKSA-N
M.W : 171.19 Pubchem ID :5893756
Synonyms :

Calculated chemistry of [ 23652-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.38
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.09
Solubility : 13.8 mg/ml ; 0.0805 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 4.55 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.22
Solubility : 10.3 mg/ml ; 0.0601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 23652-67-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23652-67-7 ]

* 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 [ 23652-67-7 ]
  • Downstream synthetic route of [ 23652-67-7 ]

[ 23652-67-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 60-35-5 ]
  • [ 34450-61-8 ]
  • [ 23652-67-7 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 20, p. 3667 - 3669
  • 2
  • [ 108-24-7 ]
  • [ 626-34-6 ]
  • [ 23652-67-7 ]
YieldReaction ConditionsOperation in experiment
66% at 90℃; for 0.0166667 h; Sealed tube; Microwave irradiation; Green chemistry To a 10 mL Pyrex pressure vial for closed vessel formicrowave heating reaction, was added 0.5 mmol of theenaminone 6a and 0.1 mL of acetic anhydride. The mixturewas subjected to heating in a CEM Discover SP reactorat 90 °C and 200 W for 1 minute, with IR temperaturecontrol and medium stirring speed using cylindrical stirbars (10 × 3 mm), default ramp time of 10 min. After thistime, the mixture was cooled to room temperature and then4 mL of distilled water was added. After cooling in therefrigerator the solid product was filtered and washed withcold water, resulting in 56.6 mg of white crystals of 9, 66percentyield; m.p. 61.8-62.2 °C (Lit31 63-65 °C); IR (KBr) n / cm-13224, 3074, 2978, 2929, 1712, 1639, 1500, 1475, 1440,1385, 1274, 1288, 1176, 1064, 1029, 983, 839, 783, 663,605; 1H NMR (500 MHz, CDCl3) d 4.87 (d, J 1.0 Hz, NH),4.14 (q, 2H, J 7.0 Hz, CH2), 2.36 (d, 3H, J 1.0 Hz, CH3),2.12 (s, 3H, CH3), 1.26 (t, J 7.0 Hz, 3H, CH3); 13C NMR(125 MHz, CDCl3) d 14.2, 21.8, 25.2, 59.8, 96.4, 155.0,168.9, 169.2.
Reference: [1] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 6, p. 1137 - 1144
  • 3
  • [ 108-24-7 ]
  • [ 626-34-6 ]
  • [ 23652-67-7 ]
  • [ 23652-67-7 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 18, p. 6907 - 6910
[2] Journal of the American Chemical Society, 2002, vol. 124, # 49, p. 14552 - 14553
[3] Organic letters, 2002, vol. 4, # 14, p. 2429 - 2431
[4] Journal of the American Chemical Society, 2010, vol. 132, # 28, p. 9585 - 9587
[5] Organic Letters, 2011, vol. 13, # 7, p. 1754 - 1757
  • 4
  • [ 108-24-7 ]
  • [ 626-34-6 ]
  • [ 23652-67-7 ]
Reference: [1] European Journal of Organic Chemistry, 2008, # 19, p. 3352 - 3362
[2] Organic Process Research and Development, 2007, vol. 11, # 3, p. 568 - 577
  • 5
  • [ 141-97-9 ]
  • [ 23652-67-7 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 7, p. 1754 - 1757
[2] Organic Process Research and Development, 2007, vol. 11, # 3, p. 568 - 577
  • 6
  • [ 626-34-6 ]
  • [ 75-36-5 ]
  • [ 23652-67-7 ]
  • [ 23652-67-7 ]
  • [ 78120-37-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1981, vol. 90, # 1, p. 75 - 82
  • 7
  • [ 29214-65-1 ]
  • [ 75-36-5 ]
  • [ 23652-67-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1977, vol. 13, p. 1069 - 1074[2] Zhurnal Organicheskoi Khimii, 1977, vol. 13, p. 1161 - 1168
  • 8
  • [ 60-35-5 ]
  • [ 141-97-9 ]
  • [ 23652-67-7 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
  • 9
  • [ 626-34-6 ]
  • [ 75-36-5 ]
  • [ 23652-67-7 ]
  • [ 78120-37-3 ]
Reference: [1] Helvetica Chimica Acta, 1950, vol. 33, p. 1787,1795
  • 10
  • [ 110-86-1 ]
  • [ 60-29-7 ]
  • [ 626-34-6 ]
  • [ 75-36-5 ]
  • [ 23652-67-7 ]
  • [ 23652-67-7 ]
  • [ 78120-37-3 ]
Reference: [1] Helvetica Chimica Acta, 1950, vol. 33, p. 1787,1795
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