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[ CAS No. 55586-68-0 ] {[proInfo.proName]}

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Chemical Structure| 55586-68-0
Chemical Structure| 55586-68-0
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Product Details of [ 55586-68-0 ]

CAS No. :55586-68-0 MDL No. :MFCD02277405
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FJBDMJZBYSCLLJ-UHFFFAOYSA-N
M.W : 207.27 Pubchem ID :780883
Synonyms :

Calculated chemistry of [ 55586-68-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.14
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.294 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.178 mg/ml ; 0.000858 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0825 mg/ml ; 0.000398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 55586-68-0 ]

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 [ 55586-68-0 ]

* 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 [ 55586-68-0 ]
  • Downstream synthetic route of [ 55586-68-0 ]

[ 55586-68-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 17754-90-4 ]
  • [ 74-88-4 ]
  • [ 55586-68-0 ]
YieldReaction ConditionsOperation in experiment
85%
Stage #1: With potassium carbonate; potassium hydroxide In acetonitrile at 80℃; for 0.166667 h;
Stage #2: at 80℃; for 2 h;
A mixture of 4-diethylamino-2-hydroxy benzaldehyde (5.8 g,30 mmol), KOH (2 g, 35 mol) and K2CO3 (8.3 g, 60 mmol) inacetonitrile (30 ml) was heated for 10 min at 80 °C. MeI (3.5 ml,56 mmol) was added to this alkaline mixture and stirring wascontinued for another 2 h at 80 °C. The reaction mixture was thencooled to room temperature filtered. The filtrate was concentratedunder reduced pressure and chromatographed on silica gel column(mesh sizee120-200) eluting with EtOAc/hexane in 1:3 ratio to get pure compound as yellow solid (yield 85percent).1H NMR (500 MHz, CDCl3) δ 10.11 (s, 1H), 7.68 (dd, J 8.9, 2.8 Hz,1H), 6.26 (d, J 8.8 Hz, 1H), 6.02 (s, 1H), 3.87 (s, 3H), 3.41 (dd,J 6.9, 2.7 Hz, 4H), 1.21 (t, J 5.4 Hz, 6H).13C NMR (125 MHz, CDCl3) δ: 187.1, 164.1, 153.8, 130.7, 114.2,104.2, 92.4, 55.2, 44.7, 12.5 (see Fig. 2).
Reference: [1] Journal of Physical Chemistry A, 2004, vol. 108, # 31, p. 6452 - 6454
[2] Dyes and Pigments, 2018, vol. 148, p. 474 - 491
[3] RSC Advances, 2013, vol. 3, # 46, p. 24021 - 24024
[4] Patent: US2017/320846, 2017, A1, . Location in patent: Sheet 16
  • 2
  • [ 74-83-9 ]
  • [ 17754-90-4 ]
  • [ 55586-68-0 ]
Reference: [1] Dyes and Pigments, 2011, vol. 90, # 1, p. 56 - 64
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