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[ CAS No. 51738-07-9 ] {[proInfo.proName]}

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Chemical Structure| 51738-07-9
Chemical Structure| 51738-07-9
Structure of 51738-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51738-07-9 ]

CAS No. :51738-07-9 MDL No. :MFCD18393320
Formula : C7H4ClIO Boiling Point : -
Linear Structure Formula :- InChI Key :NWXVAUFKPOPUAV-UHFFFAOYSA-N
M.W : 266.46 Pubchem ID :58951891
Synonyms :

Calculated chemistry of [ 51738-07-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 17.07 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0758 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.57 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0326 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 51738-07-9 ]

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 [ 51738-07-9 ]

* 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 [ 51738-07-9 ]
  • Downstream synthetic route of [ 51738-07-9 ]

[ 51738-07-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 945543-21-5 ]
  • [ 51738-07-9 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 1.83333 h;
Stage #2: With triethylamine In dichloromethane at -78 - 20℃;
b) 2-Chloro-6-iodo-benzaldehyde; To a solution of 3.11 ml (36.2 mmol) oxalyl chloride in 40 ml dichloromethane at -78° C. was added dropwise over 20 min a solution of 5.14 ml (72.4 mmol) dimethylsulfoxide in 15 ml dichloromethane. The mixture was stirred for a further 15 min at -78° C. and then a solution of 8.10 g (3.02 mmol) (2-chloro-6-iodo-phenyl)-methanol in 40 ml dichloromethane was added dropwise over 30 min and stirring continued at -78° C. for a further 45 min. 20.9 ml (151 mmol) triethylamine were then added dropwise and the reaction mixture allowed to warm to room temperature. Water was then added and the phases were then separated. The organic phase was dried over Na2SO4, filtered and concentrated in vacuo to afford 8.35 g (100percent) of the title compound as a yellow crystalline solid which was used in the next step without further purification. MS (EI): 268.0 (44percent) 266.0 (100percent) (M+*).
Reference: [1] Patent: US2007/197621, 2007, A1, . Location in patent: Page/Page column 58
[2] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348
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  • [ 13420-63-8 ]
  • [ 51738-07-9 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348
  • 3
  • [ 2148-56-3 ]
  • [ 51738-07-9 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348
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