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Chemical Structure| 10031-82-0
Chemical Structure| 10031-82-0
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Product Details of [ 10031-82-0 ]

CAS No. :10031-82-0 MDL No. :MFCD00003388
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRHHJNMASOIRDS-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :24834
Synonyms :

Calculated chemistry of [ 10031-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.13
TPSA : 26.3 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.14 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.38 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.208 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 10031-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10031-82-0 ]

* 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 [ 10031-82-0 ]
  • Downstream synthetic route of [ 10031-82-0 ]

[ 10031-82-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 10031-82-0 ]
  • [ 6653-80-1 ]
Reference: [1] Archiv der Pharmazie, 1962, vol. 295 /67, p. 690 - 697
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 16, p. 2205 - 2208
[3] Justus Liebigs Annalen der Chemie, 1933, vol. 507, p. 1,9
[4] Journal of Medicinal Chemistry, 2017, vol. 60, # 12, p. 4861 - 4868
  • 2
  • [ 50-00-0 ]
  • [ 103-73-1 ]
  • [ 613-69-4 ]
  • [ 10031-82-0 ]
Reference: [1] Synlett, 2004, # 9, p. 1575 - 1576
  • 3
  • [ 10031-82-0 ]
  • [ 6214-44-4 ]
YieldReaction ConditionsOperation in experiment
82% With sodium tetrahydroborate In methanol at 0 - 20℃; for 0.75 h; NaBH 4 (0.8 g, 21.7 mmol) was added to a stirred solution of 4-ethoxybenzaldehyde (3.0 g, 19.7 mmol) in methanol (50 ml) at 00C over a period of 15 min and the reaction mixture stirred for 30 min at ambient temperature. The solvent was evaporated to obtain a residue which was dissolved in water and extracted with EtOAc twice. The combined organic extracts were washed with water and brine, dried over sodium sulfate, and concentrated under reduced pressure to afford (4-ethoxyphenyl)methanol in 82percent yield. LC/MS [M+H] 135.2. 1H- NMR (400 MHz, CDCl3) δ 7.266-7.286 (d, 2H, J=8.0 Hz), 6.872-6.893 (d, 2H, J=8.4Hz), 4.609 (s, 2H), 4.010-4.061 (q, 2H, J=6.8Hz), 1.396-1.430 (t, 3H, j=6.8 Hz).
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 10, p. 1694 - 1698
[2] Patent: WO2010/127208, 2010, A1, . Location in patent: Page/Page column 62
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 12, p. 4861 - 4868
[4] Justus Liebigs Annalen der Chemie, 1933, vol. 507, p. 1,9
[5] Journal of the Chemical Society, 1956, p. 2455,246
[6] Journal of the Chemical Society, 1954, p. 2351
[7] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 16, p. 2205 - 2208
[8] Patent: US5248825, 1993, A,
[9] Electrochimica Acta, 2012, vol. 59, p. 270 - 278
[10] Catalysis Today, 2015, vol. 247, p. 14 - 19
[11] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 12, p. 3145 - 3157
  • 4
  • [ 10031-82-0 ]
  • [ 108373-05-3 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 1417,1418, 1421
  • 5
  • [ 10031-82-0 ]
  • [ 461432-22-4 ]
Reference: [1] Patent: CN107311847, 2017, A,
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