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[ CAS No. 1664-40-0 ] {[proInfo.proName]}

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Chemical Structure| 1664-40-0
Chemical Structure| 1664-40-0
Structure of 1664-40-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Damian Ku?aga ; Anna K. Drabczyk ; Przemys?aw Zar?ba , et al. DOI: PubMed ID:

Abstract: derivatives are useful compounds with potential applications in various branches of chemical industry, including pharmaceutical chemistry, cosmetic chemistry, photochemistry, and organic chemistry. Due to the growing environmental requirements on conducting efficient, economical, and safe syntheses, development of new methods for synthesizing organic compounds is highly desirable. In this publication, we present a protocol for the synthesis of derivatives using a sonochemical approach. In as little as 5 min, it is possible to obtain most of the investigated compounds with a yield of over 75%. An undeniable advantage of this method, besides its short time, is the use of water as the solvent. Furthermore, we provide examples that the sonochemical method may be more versatile than the competing microwave method. Analysis conducted using the DOZNTM 2.0 tool revealed that in terms of the 12 principles of green chemistry, the developed sonochemical method is 13 times “greener” than the classical one. Additionally, it has been demonstrated that the investigated molecules are attractive for their application as drug-like compounds.

Keywords: Sonochemistry ; ; Green chemistry ; Eco-friendly

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Product Details of [ 1664-40-0 ]

CAS No. :1664-40-0 MDL No. :MFCD00008162
Formula : C8H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OCIDXARMXNJACB-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :74270
Synonyms :

Calculated chemistry of [ 1664-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.26
TPSA : 38.05 ?2

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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 7.1 mg/ml ; 0.0521 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 16.0 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.185 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1664-40-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1664-40-0 ]

* 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 [ 1664-40-0 ]

[ 1664-40-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2002-24-6 ]
  • [ 142-04-1 ]
  • [ 1664-40-0 ]
  • 2
  • (2S,4EZ)-1(tert-butoxycarbonyl)-4-(methoxyimino)-2-pyrrolidinecarboxylic acid [ No CAS ]
  • N-benzyl-1-(diphenylacetyl)-4-(methoxyimino)-2-pyrrolidinecarboxamide [ No CAS ]
  • [ 4385-76-6 ]
  • [ 1664-40-0 ]
  • (2S,4EZ)-N-(2-anilinoethyl)-4-(methoxyimino)-1-[4-(4-pyridinyl)benzoyl]-2-pyrrolidinecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
(2S,4EZ)-N-(2-anilinoethyl)-4-(methoxyimino)-1-[4-(4-pyridinyl)benzoyl]-2-pyrrolidinecarboxamide Following the general method as outlined in Example 22, starting from (2S,4EZ)-1-(tert-butoxycarbonyl)-4-(methoxyimino)-2-pyrrolidinecarboxylic acid, <strong>[4385-76-6]4-(4-pyridinyl)benzoic acid</strong>, and N1-phenyl-1,2-ethanediamine, the title compound was obtained in 85percent purity by HPLC. MS(ESI+): m/z=458.
  • 3
  • [ 2631-77-8 ]
  • [ 1664-40-0 ]
  • 2,4-diiodo-6-((2-phenylaminoethylimino)methyl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In methanol; at 20℃; for 0.5h; The ligand (L) was synthesized by the condensation reaction inthe methanol (15 mL) solvent by stirring an equimolar mixture of<strong>[2631-77-8]3,5-diidosalicylaldehyde</strong> (0.136 g, 1 mmol) and N-phenylethylenediamine(0.374 g, 1 mmol) within 30 min at room temperature.The obtained yellow precipitate was filtered off undervacuum then washed thoroughly with cold methanol and dried invacuo over anhydrous CaCl2 (yield: 90%). The purity of ligand waschecked by TLC. The synthetic route of Schiff base ligand is shownin Scheme 1.
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