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[ CAS No. 22482-74-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 22482-74-2
Chemical Structure| 22482-74-2
Chemical Structure| 22482-74-2
Structure of 22482-74-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22482-74-2 ]

CAS No. :22482-74-2 MDL No. :MFCD19370530
Formula : C9H7ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HARZEJOUACLTDB-UHFFFAOYSA-N
M.W : 214.60 Pubchem ID :66884655
Synonyms :

Calculated chemistry of [ 22482-74-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.96
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.18 mg/ml ; 0.0055 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.413 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.44 mg/ml ; 0.00671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 22482-74-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22482-74-2 ]

* 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.

  • Downstream synthetic route of [ 22482-74-2 ]

[ 22482-74-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 608-23-1 ]
  • [ 22482-74-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: Br2 3: NaOEt 4: H2SO4 6: (i) CrO3, (ii) aq. NaOH, (iii) aq. HCl
  • 2
  • [ 22482-74-2 ]
  • [ 94-98-4 ]
  • [ 721960-40-3 ]
YieldReaction ConditionsOperation in experiment
73% at 180℃; for 64h; A. A mixture of 2-CARBOXYMETHYL-3-CHLOROBENZOIC acid (1.91 g, 8.9 MMOL) and 2, 4-DIMETHYLBENZYLAMINE (1.35 mL, 9.6 MMOL) was placed in a vented vial and heated in an oil bath maintained at 180 C. After heating for 64 hours the reaction was allowed to cool to ambient temperature, then taken up in a mixture of CH2CI2, acetone, and methanol. The solution was mixed with silica gel and then concentrated under reduced pressure to afford a free flowing solid. This solid was loaded onto the top of a silica gel column and eluted with a gradient from 0% to 14% ethyl acetate/hexane to afford 5-CHLORO-2- (2, 4-DIMETHYLBENZYL)-4H-ISOQUINOLINE-1, 3-dione (2.03 g, 73 % yield) as a yellow solid : 1H-NMR (400 MHz, CDCI3) : 8 8.17 (1 H, dd, J = 7.8, 1.3 Hz), 7.65 (1 H, dd, J = 7.8, 1.3 Hz), 7.42 (1 H, app. t, J = 7.8 Hz), 6.98 (1 H, br s), 6.96-6. 92 (1H, m), 6.91-6. 87 (1H, m), 5.16 (2H, s), 4.09 (2H, s), 2.44 (3H, s), 2.26 (3H, s) ppm.
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