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[ CAS No. 51114-68-2 ] {[proInfo.proName]}

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Chemical Structure| 51114-68-2
Chemical Structure| 51114-68-2
Structure of 51114-68-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51114-68-2 ]

CAS No. :51114-68-2 MDL No. :MFCD00060607
Formula : C7H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VPZJHTWLWKFPQW-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :142816
Synonyms :

Calculated chemistry of [ 51114-68-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.35
TPSA : 35.25 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.707 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.02 mg/ml ; 0.00645 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.268 mg/ml ; 0.0017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 51114-68-2 ]

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 [ 51114-68-2 ]

* 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 [ 51114-68-2 ]
  • Downstream synthetic route of [ 51114-68-2 ]

[ 51114-68-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 80866-77-9 ]
  • [ 51114-68-2 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1268
[2] Patent: CN103787846, 2016, B, . Location in patent: Paragraph 0042; 0043
  • 2
  • [ 3209-22-1 ]
  • [ 51114-68-2 ]
Reference: [1] Patent: CN103787846, 2016, B,
  • 3
  • [ 51114-68-2 ]
  • [ 53145-38-3 ]
YieldReaction ConditionsOperation in experiment
26 g
Stage #1: With hydrogenchloride In water at 50℃; for 0.5 h;
Stage #2: With sodium nitrite In water at 0℃; for 2 h;
Stage #3: With tetrafluoroboric acid In water for 1 h;
To a four-necked flask was added 30 g (0.19 mol) of 3-chloroanisidine,30 g (1.67 mol) of water was added and the temperature was raised to 50 ° C,A solution of 36percent HC1231 g (2.28 mol)After incubation for 0.5 h,The temperature was lowered to 0 ° C, and 30percent NaN0244 was slowly added dropwise.Diazotization reaction,Upon completion of the addition,After 2h incubation,Remove the filter cake. 69.5 g (0.38 mol) of 48percent HBF4 solution was added dropwise to the filtrate,To carry out condensation reaction,Insulation lh later.The solution was filtered,The solids were dried for dehydration.The dried fluoroborate,Slowly heated to 130 ° C for cracking reaction,Until no gas is produced.After the cracking of the solution for distillation,The 2,6-CFA fraction was collected to give 26 g of the title compound. Purity> 98.5percent,The yield of 3 steps was 85percent (from 2,3-dichloronitrobenzene to the final target compound,The overall yield was 69.4percent).
Reference: [1] Patent: CN103787846, 2016, B, . Location in patent: Paragraph 0042; 0044
  • 4
  • [ 51114-68-2 ]
  • [ 174913-10-1 ]
Reference: [1] Patent: US2007/179060, 2007, A1, . Location in patent: Page/Page column 14
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