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[ CAS No. 187679-62-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 187679-62-5
Chemical Structure| 187679-62-5
Chemical Structure| 187679-62-5
Structure of 187679-62-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 187679-62-5 ]

CAS No. :187679-62-5 MDL No. :MFCD06656216
Formula : C11H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXFXFKSRPKMJSM-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :10797787
Synonyms :

Calculated chemistry of [ 187679-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.93
TPSA : 29.54 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.72 mg/ml ; 0.00901 mol/l
Class : Soluble
Log S (Ali) : -1.44
Solubility : 6.98 mg/ml ; 0.0365 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.205 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 187679-62-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 187679-62-5 ]

* 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 [ 187679-62-5 ]
  • Downstream synthetic route of [ 187679-62-5 ]

[ 187679-62-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 5392-11-0 ]
  • [ 187679-62-5 ]
YieldReaction ConditionsOperation in experiment
53% With hydrogen In ethanol at 100℃; for 15 h; A mixture of compound 14 (3.0 g, 16 mmol), 10 percent Pd-C (0.7 g) and ethanol (20 ml) was heated in an autoclave at 100°C under 50 atmospheres of H2 for 15 hours. The catalyst was removed by filtration and the filtrate was concentrated in vacuo to give a crude solid. This was purified by recrystallization from MeOH to give compound 15 (1.8 g, 9.4 mmol, 53percent) as a colorless crystal. 1H-NMR (270 MHz) δ (CDCl3) 6.96-6.68 (m, 3H), 3.79 (s, 3H), 3.33 (s, 3H), 2.95-2.56 (m, 4H) ppm.
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 7, p. 1017 - 1024
[2] Patent: EP1175417, 2004, B1, . Location in patent: Page 14
[3] Patent: US6180647, 2001, B2,
  • 2
  • [ 1416897-52-3 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 1, p. 468 - 473
  • 3
  • [ 5263-87-6 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 7, p. 1017 - 1024
  • 4
  • [ 21979-59-9 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 7, p. 1017 - 1024
  • 5
  • [ 5961-59-1 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 1, p. 468 - 473
  • 6
  • [ 940-11-4 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 1, p. 468 - 473
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