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[ CAS No. 613-69-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 613-69-4
Chemical Structure| 613-69-4
Chemical Structure| 613-69-4
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Product Details of [ 613-69-4 ]

CAS No. :613-69-4 MDL No. :MFCD00003316
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DUVJMSPTZMCSTQ-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :11950
Synonyms :

Calculated chemistry of [ 613-69-4 ]

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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.764 mg/ml ; 0.00509 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.802 mg/ml ; 0.00534 mol/l
Class : 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 : 1.17

Safety of [ 613-69-4 ]

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 [ 613-69-4 ]

* 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 [ 613-69-4 ]
  • Downstream synthetic route of [ 613-69-4 ]

[ 613-69-4 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 71672-75-8 ]
  • [ 613-69-4 ]
YieldReaction ConditionsOperation in experiment
78% With oxygen In toluene at 110℃; for 5 h; General procedure: A mixture of 1b (100 mg, 0.818 mmol), SS-Pd (918 mg, 0.04 mmol Pd) and 3 ml of toluene was purged with molecular oxygen and stirred at 110 °C for 5 h. The progress of reaction was monitored on TLC. After completion of reaction, the reaction was cooled, diluted with ethyl acetate and filtered through cotton bed. The combined organic layer was evaporated under reduced pressure and crude residue was purified by silica gel (mesh 60-120) column chromatography (Hexane/EtOH 95:5) afforded 2b as colorless liquid (94 mg, 96percent).
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 31, p. 5199 - 5201
[2] Tetrahedron Letters, 2013, vol. 54, # 23, p. 2924 - 2928
[3] Tetrahedron Letters, 2011, vol. 52, # 38, p. 4954 - 4956
[4] Canadian Journal of Chemistry, 2008, vol. 86, # 8, p. 782 - 790
  • 2
  • [ 90-02-8 ]
  • [ 75-03-6 ]
  • [ 613-69-4 ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate In N,N-dimethyl-formamide for 36 h; Inert atmosphere General procedure: Salicylaldehyde (5) (3.66 g, 3.2 mL, 30 mmol) was added to asuspension of potassium carbonate (8.29 g, 60 mmol) in DMF(50 mL). Alkyl halide was then added dropwise and the solutionwas stirred for 36 h under an atmosphere of argon.Water (150 mL)was added and the mixture was extracted with diethyl ether(3 50 mL). The combined organic layers were washed with 2MNaOH (3 50 mL), dried over Na2SO4, filtered and evaporated invacuo to afford the 2-alkoxy benzaldehyde 6a-b.
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 157, p. 462 - 479
[2] Monatshefte fuer Chemie, 1891, vol. 12, p. 396
  • 3
  • [ 74-96-4 ]
  • [ 90-02-8 ]
  • [ 613-69-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 20, p. 2704 - 2710
[2] Synthesis, 1989, # 3, p. 167 - 172
[3] Russian Journal of Organic Chemistry, 2015, vol. 51, # 1, p. 33 - 41[4] Zhurnal Organicheskoi Khimii, 2015, vol. 51, # 1, p. 40 - 47,8
  • 4
  • [ 90-02-8 ]
  • [ 613-69-4 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 19, p. 2476 - 2479
  • 5
  • [ 938-73-8 ]
  • [ 613-69-4 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 47, p. 6903 - 6904
  • 6
  • [ 1072-97-5 ]
  • [ 39590-27-7 ]
  • [ 6160-65-2 ]
  • [ 613-69-4 ]
Reference: [1] Patent: US5593993, 1997, A,
  • 7
  • [ 50-00-0 ]
  • [ 103-73-1 ]
  • [ 613-69-4 ]
  • [ 10031-82-0 ]
Reference: [1] Synlett, 2004, # 9, p. 1575 - 1576
  • 8
  • [ 74-96-4 ]
  • [ 89-95-2 ]
  • [ 613-69-4 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
  • 9
  • [ 21148-35-6 ]
  • [ 613-69-4 ]
Reference: [1] Phytochemistry (Elsevier), 1978, vol. 17, p. 1389 - 1394
  • 10
  • [ 69471-15-4 ]
  • [ 613-69-4 ]
Reference: [1] Phytochemistry (Elsevier), 1978, vol. 17, p. 1389 - 1394
  • 11
  • [ 64-67-5 ]
  • [ 90-02-8 ]
  • [ 613-69-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1933, vol. 502, p. 74,83
[2] Justus Liebigs Annalen der Chemie, 1933, vol. 502, p. 74,83
[3] Archiv der Pharmazie, 2018, vol. 351, # 3-4,
  • 12
  • [ 107369-63-1 ]
  • [ 613-69-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 20, p. 2704 - 2710
  • 13
  • [ 22921-58-0 ]
  • [ 613-69-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 20, p. 2704 - 2710
  • 14
  • [ 403705-99-7 ]
  • [ 613-69-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 20, p. 2704 - 2710
  • 15
  • [ 37806-29-4 ]
  • [ 613-69-4 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 19, p. 3407 - 3412
  • 16
  • [ 41842-29-9 ]
  • [ 109-94-4 ]
  • [ 613-69-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1912, vol. 393, p. 224
  • 17
  • [ 69470-95-7 ]
  • [ 613-69-4 ]
Reference: [1] Phytochemistry (Elsevier), 1978, vol. 17, p. 1389 - 1394
  • 18
  • [ 64002-51-3 ]
  • [ 7732-18-5 ]
  • [ 613-69-4 ]
  • [ 64-19-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1868, vol. 146, p. 371
  • 19
  • [ 613-69-4 ]
  • [ 938-73-8 ]
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 288 - 292
[2] RSC Advances, 2015, vol. 5, # 110, p. 90521 - 90524
  • 20
  • [ 613-69-4 ]
  • [ 6609-57-0 ]
Reference: [1] Synthesis, 1992, # 7, p. 641 - 642
[2] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 20, p. 2704 - 2710
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