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[ CAS No. 909563-22-0 ] {[proInfo.proName]}

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Chemical Structure| 909563-22-0
Chemical Structure| 909563-22-0
Structure of 909563-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 909563-22-0 ]

CAS No. :909563-22-0 MDL No. :MFCD24624427
Formula : C11H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OEBRPGGWVCHZQE-UHFFFAOYSA-N
M.W : 209.24 Pubchem ID :103846298
Synonyms :

Calculated chemistry of [ 909563-22-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.23
TPSA : 61.55 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.43 mg/ml ; 0.00684 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.688 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.432 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 909563-22-0 ]

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 [ 909563-22-0 ]

* 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 [ 909563-22-0 ]
  • Downstream synthetic route of [ 909563-22-0 ]

[ 909563-22-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1379520-42-9 ]
  • [ 909563-22-0 ]
YieldReaction ConditionsOperation in experiment
86% With palladium 10% on activated carbon; hydrogen In methanol for 12 h; To a stirred solution of methyl-2-isopropoxy-4-nitrobenzoate (1.6 g, 6.7 mmol, 1 equiv.) in anhydrous methanol (50 mL) under a nitrogen atmosphere was added 10percent Pd(C) (140.7 mg). The nitrogen atmosphere was evacuated under vacuum and hydrogen gas (2L) introduced via a balloon. The reaction mixture was stirred for 12h until TLC analysis (SiO2, 7:3 cyclohexane: ethyl acetate) showed complete conversion. The reaction mixture was passed through a celite pad, washed twice with methanol and concentrated. The resulting grey oil was then dried under reduced pressure to leave a grey creamy solid (1.2 g, 86percent); Rf 0.16 (SiO2, Eluent: 30percent ethyl acetate in cyclohexane); 1H (CDCl3, 300 MHz) d: 7.71 (d, J = 8.7 Hz, 1H), 6.23 (d, J = 8.4 Hz, 1H), 6.21 (s, 1H), 4.49 (m, J = 6.0 Hz, 1H), 3.98 (br, 2H), 3.81 (s, 3H),1.36 (d, J = 6.0 Hz, 6H); 13C (CDCl3, 75 MHz) d: 166.4, 160.3, 151.6, 134.1, 107.0, 101.7, 111.0, 71.9, 51.3, 22.1; IR (neat) νmax cm-1 3466, 3376, 3257, 2988, 2946, 2838, 1678, 1431, 1326, 1255; HRMS calculated for C11H15N1NaO3: 232.0944; Found: 232.0942 (M+Na)+.
Reference: [1] Tetrahedron, 2012, vol. 68, # 23, p. 4485 - 4491
  • 2
  • [ 619-19-2 ]
  • [ 909563-22-0 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 23, p. 4485 - 4491
  • 3
  • [ 13684-28-1 ]
  • [ 909563-22-0 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 23, p. 4485 - 4491
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