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[ CAS No. 13719-61-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13719-61-4
Chemical Structure| 13719-61-4
Chemical Structure| 13719-61-4
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Product Details of [ 13719-61-4 ]

CAS No. :13719-61-4 MDL No. :MFCD11845925
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPQKZTTXKWGJRN-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :12927838
Synonyms :

Calculated chemistry of [ 13719-61-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.33
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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.278 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.289 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.141 mg/ml ; 0.000824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 13719-61-4 ]

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 [ 13719-61-4 ]

* 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 [ 13719-61-4 ]
  • Downstream synthetic route of [ 13719-61-4 ]

[ 13719-61-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 101252-66-8 ]
  • [ 13719-61-4 ]
YieldReaction ConditionsOperation in experiment
49% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In acetonitrile at 80℃; for 2 h; EEE-2 in CH3 CN (120 mL) at 25°C (3.63 g,To a solution of 16.16 mmol) was added IBX (17.7 g, 63.1 mmol).The resulting mixture was heated at 80 °C for 2 hours.The reaction mixture was cooled to 25 °C, filtered and washed with DCM (50 mL).The combined filtrate is concentrated to provide the crude material, which is obtained by ISCO, 80 g, EtOAc/petroleum ether = 17percent) Purified to EEE-3 as a white solid(1.76 g, 49percent).
Reference: [1] Patent: TW2018/2074, 2018, A, . Location in patent: Page/Page column 264; 265
  • 2
  • [ 623-12-1 ]
  • [ 68-12-2 ]
  • [ 13719-61-4 ]
YieldReaction ConditionsOperation in experiment
17 g
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2 h;
Stage #2: at -78 - 20℃;
20g of 4-chloroanisole was added into 230ml of tetrahydrofuran, cooled to -78 ° C, 130ml of 2.5M n-butyllithium was added and the mixture was stirred for 2 hours.N, N-dimethylformamide was added, and the mixture was naturally warmed to room temperature and stirred overnight, 1N hydrochloric acid was added,Ethyl acetate was added, the mixture was extracted, the organic phase was collected, dried and concentrated to give 17 g of 2-chloro-5-methoxybenzaldehyde.
Reference: [1] Patent: CN107400099, 2017, A, . Location in patent: Paragraph 0025; 0026
  • 3
  • [ 591-31-1 ]
  • [ 13719-61-4 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 888 - 896
[2] Photochemistry and Photobiology, 2010, vol. 86, # 1, p. 206 - 212
  • 4
  • [ 507-40-4 ]
  • [ 591-31-1 ]
  • [ 13719-61-4 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 702
  • 5
  • [ 13334-71-9 ]
  • [ 13719-61-4 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 730 - 732
[2] Journal of Organic Chemistry, 1962, vol. 27, p. 4597 - 4601
  • 6
  • [ 54810-63-8 ]
  • [ 13719-61-4 ]
Reference: [1] Patent: TW2018/2074, 2018, A,
  • 7
  • [ 59-50-7 ]
  • [ 13719-61-4 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 730 - 732
  • 8
  • [ 10298-80-3 ]
  • [ 13719-61-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 3311 - 3318
  • 9
  • [ 96-96-8 ]
  • [ 13719-61-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 3311 - 3318
  • 10
  • [ 3771-13-9 ]
  • [ 13719-61-4 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 4597 - 4601
  • 11
  • [ 75-17-2 ]
  • [ 2401-24-3 ]
  • [ 13719-61-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 3311 - 3318
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