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[ CAS No. 59856-06-3 ] {[proInfo.proName]}

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Chemical Structure| 59856-06-3
Chemical Structure| 59856-06-3
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Product Details of [ 59856-06-3 ]

CAS No. :59856-06-3 MDL No. :MFCD00221464
Formula : C11H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :WOYOJAPRKMBKEU-UHFFFAOYSA-N
M.W : 175.23 Pubchem ID :583823
Synonyms :

Calculated chemistry of [ 59856-06-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.38
TPSA : 29.1 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.779 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.2 mg/ml ; 0.00684 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0429 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 59856-06-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H302-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 59856-06-3 ]

* 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 [ 59856-06-3 ]
  • Downstream synthetic route of [ 59856-06-3 ]

[ 59856-06-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 59856-06-3 ]
  • [ 58161-35-6 ]
YieldReaction ConditionsOperation in experiment
85% With chromium(VI) oxide; acetic anhydride; acetic acid In water at 0 - 20℃; for 3 h; To a stirring solution of compound 2 (11.5 g, 65.7 mmol) in AcOH : AcOAc (1:1, 200 ml) was added drop-wise Cr03 (15 g, 151.11 mmol) dissolved in water, at 0°C. The reaction mixture was stirred at R T for 3 hours. The reaction mixture was diluted with water and extracted with EtOAc. Combined organic extracts were dried over anhydrous Na2504 and concentrated underreduced pressure to obtain crude product, which was purified by silica gel column chromatography eluting with MeOH/DCM to afford Intermediate-38 (9 g, 85percent) as a yellow solid. LC-MS: m/z = 190 [M+H]
Reference: [1] Patent: WO2016/44770, 2016, A1, . Location in patent: Page/Page column 548
[2] Journal of Chemical Research, 2013, vol. 37, # 4, p. 232 - 235
[3] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
[4] Physical Chemistry Chemical Physics, 2001, vol. 3, # 17, p. 3555 - 3561
[5] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 45
[6] Patent: WO2013/39802, 2013, A1, . Location in patent: Page/Page column 34
[7] Patent: WO2014/99633, 2014, A2, . Location in patent: Page/Page column 91
[8] Patent: EP2755656, 2016, B1, . Location in patent: Paragraph 0103
  • 2
  • [ 59856-06-3 ]
  • [ 25724-79-2 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
  • 3
  • [ 59856-06-3 ]
  • [ 3470-54-0 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
[2] Physical Chemistry Chemical Physics, 2001, vol. 3, # 17, p. 3555 - 3561
  • 4
  • [ 59856-06-3 ]
  • [ 24425-40-9 ]
Reference: [1] Chemische Berichte, 1924, vol. 57, p. 659
[2] Chemische Berichte, 1921, vol. 54, p. 109
[3] Chemicke Listy, 1953, vol. 47, p. 1486,1489,1490[4] Chem.Abstr., 1955, p. 979
  • 5
  • [ 59856-06-3 ]
  • [ 3470-45-9 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
  • 6
  • [ 59856-06-3 ]
  • [ 158205-19-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4897 - 4905
[2] Synthetic Communications, 1995, vol. 25, # 18, p. 2791 - 2806
[3] Patent: WO2017/108723, 2017, A2,
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