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[ CAS No. 5344-90-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5344-90-1
Chemical Structure| 5344-90-1
Structure of 5344-90-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5344-90-1 ]

CAS No. :5344-90-1 MDL No. :MFCD00007749
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :VYFOAVADNIHPTR-UHFFFAOYSA-N
M.W :123.15 Pubchem ID :21439
Synonyms :

Calculated chemistry of [ 5344-90-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.97
TPSA : 46.25 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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 12.3 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (Ali) : -0.47
Solubility : 41.7 mg/ml ; 0.338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 1.86 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5344-90-1 ]

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 [ 5344-90-1 ]

* 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 [ 5344-90-1 ]
  • Downstream synthetic route of [ 5344-90-1 ]

[ 5344-90-1 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 5344-90-1 ]
  • [ 21352-22-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 9, p. 2073 - 2078
  • 2
  • [ 5344-90-1 ]
  • [ 109-86-4 ]
  • [ 6931-17-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 37, p. 9570 - 9574
  • 3
  • [ 5344-90-1 ]
  • [ 883-39-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 7, p. 2003 - 2005
  • 4
  • [ 129249-75-8 ]
  • [ 5344-90-1 ]
  • [ 1131-94-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1989, vol. 66, # 8-10, p. 673 - 680
  • 5
  • [ 5344-90-1 ]
  • [ 552-16-9 ]
  • [ 612-25-9 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 72, p. 38446 - 38449
  • 6
  • [ 5344-90-1 ]
  • [ 5159-41-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1972, vol. 37, p. 1734 - 1747
  • 7
  • [ 5344-90-1 ]
  • [ 40400-13-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1972, vol. 37, p. 1734 - 1747
  • 8
  • [ 5344-90-1 ]
  • [ 68-12-2 ]
  • [ 6526-66-5 ]
Reference: [1] Inorganic Chemistry, 2017, vol. 56, # 17, p. 10596 - 10608
  • 9
  • [ 5344-90-1 ]
  • [ 616-38-6 ]
  • [ 29055-08-1 ]
YieldReaction ConditionsOperation in experiment
92% for 12 h; Example 5
N-methyl-o-aminobenzyl alcohol
A mixture of o-aminobenzyl alcohol (1 g) in DMC (30 ml) is prepared according to the method described in example 1.
The two compounds are made to react in the presence of NaY-faujasite (1 g) for 12 hours in the conditions described in the preceding examples.
The yield on the isolated title product is 92percent.
The mono-N-methylation selectivity is 99percent.
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7374 - 7378
[2] Patent: US2004/127747, 2004, A1, . Location in patent: Page 4
[3] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2476 - 2485
  • 10
  • [ 5344-90-1 ]
  • [ 141814-27-9 ]
  • [ 29055-08-1 ]
  • [ 4707-56-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2476 - 2485
  • 11
  • [ 5344-90-1 ]
  • [ 29055-08-1 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 20, p. 3549 - 3551
  • 12
  • [ 5344-90-1 ]
  • [ 616-38-6 ]
  • [ 29055-08-1 ]
  • [ 4707-56-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2476 - 2485
  • 13
  • [ 5344-90-1 ]
  • [ 89942-45-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 372
  • 14
  • [ 5344-90-1 ]
  • [ 77242-30-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
  • 15
  • [ 5344-90-1 ]
  • [ 96-09-3 ]
  • [ 50-00-0 ]
  • [ 141-43-5 ]
  • [ 21535-47-7 ]
Reference: [1] Patent: CN108250203, 2018, A, . Location in patent: Paragraph 0009
  • 16
  • [ 5344-90-1 ]
  • [ 20712-12-3 ]
YieldReaction ConditionsOperation in experiment
72.5% With N-Bromosuccinimide In N,N-dimethyl-formamide for 2 h; Cooling with ice To the reaction flask was added anthranilic alcohol (5.00 g, 40.0 mmol, commercially available), DMF (25 ml) was stirred at ice bath was added portionwise NBS (7.23 g, 40.0 mmol), the ice bath for 2 hours the reaction stirring the reaction solution was directly poured into ice water, filtered, washed and dried to obtain a white solid 5.86 g, yield 72.5percent.
72.5% With N-Bromosuccinimide In N,N-dimethyl-formamide for 2 h; Cooling with ice Dissolve o-aminobenzyl alcohol (5.00 g, 40.0 mmol, commercially available) in 25 mL DMF.NBS (7.23 g, 40.0 mmol) was added in portions with ice-bath stirring.After 2 hours of ice bath reaction, the reaction solution was poured directly into ice water with stirring.filter,washing,dry,5.86 grams of white solidYield 72.5percent.
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 39, p. 6965 - 6968
[2] Patent: CN105732587, 2016, A, . Location in patent: Paragraph 0111; 0112; 0113
[3] Patent: CN104650038, 2018, B, . Location in patent: Paragraph 0123; 0124; 0125
  • 17
  • [ 52727-57-8 ]
  • [ 5344-90-1 ]
  • [ 20712-12-3 ]
Reference: [1] Organic letters, 2001, vol. 3, # 26, p. 4217 - 4220
[2] Organic letters, 2001, vol. 3, # 26, p. 4217 - 4220
  • 18
  • [ 5344-90-1 ]
  • [ 20244-61-5 ]
  • [ 20712-12-3 ]
Reference: [1] Patent: US2002/151504, 2002, A1,
[2] Patent: US5843972, 1998, A,
  • 19
  • [ 5344-90-1 ]
  • [ 158577-01-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2001, vol. 49, # 1, p. 29 - 39
[2] Heterocycles, 2000, vol. 53, # 11, p. 2471 - 2485
[3] Heterocycles, 2000, vol. 53, # 11, p. 2471 - 2485
[4] Patent: US2008/287486, 2008, A1,
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