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[ CAS No. 17672-22-9 ] {[proInfo.proName]}

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Chemical Structure| 17672-22-9
Chemical Structure| 17672-22-9
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Product Details of [ 17672-22-9 ]

CAS No. :17672-22-9 MDL No. :MFCD03788432
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :ALQKEYVDQYGZDN-UHFFFAOYSA-N
M.W : 123.15 Pubchem ID :413657
Synonyms :

Calculated chemistry of [ 17672-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.84
TPSA : 46.25 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 : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.13 mg/ml ; 0.00921 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.05 mg/ml ; 0.00854 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.8
Solubility : 1.93 mg/ml ; 0.0157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 17672-22-9 ]

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 [ 17672-22-9 ]

* 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 [ 17672-22-9 ]
  • Downstream synthetic route of [ 17672-22-9 ]

[ 17672-22-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 13073-29-5 ]
  • [ 17672-22-9 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogen In ethanol; ethyl acetate B. A mixture of 2-methyl-6-nitrophenol (542 mg, 3.54 mmol), 10percent Pd/C (54 mg) in EtOAc/EtOH (5.5 mL/11 mL) was stirred under hydrogen at atmospheric pressure overnight. The mixture was filtered through Celite and the filtrate was concentrated to give 2-amino-6-methylphenol as a brown solid (373 mg, 85percent).
77% With sodium dithionite In methanol; water for 2 h; Reflux An aqueous solution (50 mL) containing Na2S2O4 (40.93 g, 235 mmol) was slowly added to a solution of methanol (50 mL) containing compound 78 (6.0 g, 39 mmol)The reaction mixture was refluxed and stirred for 2 hours.After cooling at room temperature, the resulting solid was filtered off and the filtrate was concentrated under reduced pressure,EtOAc and water were added, the EtOAc layer was dried over Na2SO4, filtered under reduced pressure, and the filtrate was concentrated under reduced pressure to obtain Compound 79.
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 23, p. 11734 - 11743
[2] Patent: WO2008/110793, 2008, A1, . Location in patent: Page/Page column 104
[3] Patent: KR2018/117068, 2018, A, . Location in patent: Paragraph 0084; 0625; 0628; 0634; 0635
[4] Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 7974 - 7985
[5] Journal of the American Chemical Society, 2005, vol. 127, # 30, p. 10545 - 10559
[6] Patent: US2002/156081, 2002, A1,
[7] Patent: US6921763, 2005, B2,
[8] Chemische Berichte, 1881, vol. 14, p. 572
[9] Journal of the American Chemical Society, 1930, vol. 52, p. 3978,3982
[10] Gazzetta Chimica Italiana, 1969, vol. 99, p. 1095 - 1106
[11] Journal of Medicinal Chemistry, 1998, vol. 41, # 16, p. 3015 - 3021
[12] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 10, p. 3515 - 3523
[13] Journal of the American Chemical Society, 2009, vol. 131, # 42, p. 15118 - 15119
  • 2
  • [ 20294-50-2 ]
  • [ 17672-22-9 ]
Reference: [1] Patent: US2007/10670, 2007, A1, . Location in patent: Page/Page column 84
  • 3
  • [ 95-48-7 ]
  • [ 17672-22-9 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 23, p. 11734 - 11743
[2] Patent: KR2018/117068, 2018, A,
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