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[ CAS No. 5900-59-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5900-59-4
Chemical Structure| 5900-59-4
Structure of 5900-59-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5900-59-4 ]

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Product Details of [ 5900-59-4 ]

CAS No. :5900-59-4 MDL No. :MFCD09042792
Formula : C7H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :QNEJYHVIYJFNHC-UHFFFAOYSA-N
M.W : 170.60 Pubchem ID :12374837
Synonyms :

Calculated chemistry of [ 5900-59-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.95
TPSA : 69.11 ?2

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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.61 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 1.88 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.984 mg/ml ; 0.00577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 5900-59-4 ]

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 [ 5900-59-4 ]

* 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.

  • Downstream synthetic route of [ 5900-59-4 ]

[ 5900-59-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 5900-58-3 ]
  • [ 5900-59-4 ]
  • 2
  • [ 34662-32-3 ]
  • [ 5900-59-4 ]
  • 3
  • [ 5900-59-4 ]
  • [ 1734-00-5 ]
  • 4-chloro-2-(3-hydroxy-[2]naphthoylamino)-benzoic acid amide [ No CAS ]
  • 4
  • [ 5900-59-4 ]
  • [ 5106-98-9 ]
  • 5
  • [ 5900-59-4 ]
  • [ 89-77-0 ]
  • 6
  • [ 5900-59-4 ]
  • [ 122-51-0 ]
  • [ 31374-18-2 ]
  • 7
  • [ 358-23-6 ]
  • [ 5900-59-4 ]
  • [ 57946-24-4 ]
  • 8
  • [ 5900-59-4 ]
  • [ 14301-31-6 ]
  • 2-(2-carbamoyl-5-chlorophenylamino)-N-(3,4-dimethoxyphenethyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium iodide; In N-methyl-acetamide; EXAMPLE 1 To a mixture of 7.73 g of 2-chloro-N-(3,4-dimetoxyphenethyl)acetamide, 5.12 g of <strong>[5900-59-4]2-amino-4-chlorobenzamide</strong>, 13.5 g of sodium iodide and 3.63 g of magnesium oxide was added 30 ml of dimethylformamide and the resulting mixture was stirred at 90° to 100° C. for 4.5 hours. The reaction solution was concentrated under reduced pressure and the residue was extracted with 500 ml of chloroform. The chloroform extract was washed successively with 10percent hydrochloric acid, water, a 5percent aqueous sodium carbonate solution, a 5percent aqueous sodium sulfite solution and water, dried and then concentrated to dryness under reduced pressure. The residue was recrystallized from methanol to obtain 8.01 g of 2-(2-carbamoyl-5-chlorophenylamino)-N-(3,4-dimethoxyphenethyl)acetamide having a melting point of 167.5°-168.5° C. Elemental Analysis for C19 H22 O4 N3 Cl: Calcd. (percent): C, 58.24; H, 5.66; N, 10.72. Found (percent): C, 58.26; H, 5.59; N, 10.70.
  • 9
  • [ 5900-59-4 ]
  • C19H27NO5 [ No CAS ]
  • [ 105189-27-3 ]
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