Home Cart 0 Sign in  
X

[ CAS No. 20069-09-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 20069-09-4
Chemical Structure| 20069-09-4
Chemical Structure| 20069-09-4
Structure of 20069-09-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 20069-09-4 ]

Related Doc. of [ 20069-09-4 ]

Alternatived Products of [ 20069-09-4 ]
Product Citations

Product Details of [ 20069-09-4 ]

CAS No. :20069-09-4 MDL No. :MFCD00075706
Formula : C17H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :VABYUUZNAVQNPG-BQYQJAHWSA-N
M.W : 317.34 Pubchem ID :637858
Synonyms :
Piplartine;PPLGM
Chemical Name :(E)-1-(3-(3,4,5-Trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one

Calculated chemistry of [ 20069-09-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.47
TPSA : 65.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.392 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.273 mg/ml ; 0.00086 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.36 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.18

Safety of [ 20069-09-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20069-09-4 ]

* 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.

  • Upstream synthesis route of [ 20069-09-4 ]
  • Downstream synthetic route of [ 20069-09-4 ]

[ 20069-09-4 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 20069-09-4 ]
  • [ 25173-72-2 ]
Reference: [1] Phytochemistry (Elsevier), 1985, vol. 24, # 11, p. 2589 - 2592
  • 2
  • [ 6052-73-9 ]
  • [ 20069-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 344 - 361
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 3925 - 3938
  • 3
  • [ 86-81-7 ]
  • [ 20069-09-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 4
  • [ 6052-73-9 ]
  • [ 10263-19-1 ]
  • [ 20069-09-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 13, p. 5242 - 5255
[2] ChemMedChem, 2014, vol. 9, # 12, p. 2725 - 2743
  • 5
  • [ 6052-73-9 ]
  • [ 89652-63-1 ]
  • [ 20069-09-4 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 1, p. 171 - 176
  • 6
  • [ 20329-98-0 ]
  • [ 20069-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 344 - 361
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 24, p. 5727 - 5730
[3] Patent: KR101633655, 2016, B1,
[4] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 3925 - 3938
  • 7
  • [ 675-20-7 ]
  • [ 20069-09-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 24, p. 5727 - 5730
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 8
  • [ 86-81-7 ]
  • [ 20069-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 344 - 361
[2] ChemMedChem, 2014, vol. 9, # 12, p. 2725 - 2743
[3] Journal of Medicinal Chemistry, 2015, vol. 58, # 13, p. 5242 - 5255
  • 9
  • [ 85908-96-9 ]
  • [ 20069-09-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 10
  • [ 358732-56-6 ]
  • [ 20069-09-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 11
  • [ 128372-89-4 ]
  • [ 20069-09-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 12
  • [ 6052-73-9 ]
  • [ 20069-09-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7585 - 7593
  • 13
  • [ 21651-12-7 ]
  • [ 20069-09-4 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 1, p. 171 - 176
  • 14
  • [ 10263-19-1 ]
  • [ 20069-09-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 24, p. 5727 - 5730
[2] Patent: KR101633655, 2016, B1,
  • 15
  • [ 1878-29-1 ]
  • [ 20069-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 344 - 361
  • 16
  • [ 1415686-28-0 ]
  • [ 20069-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 344 - 361
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 20069-09-4 ]

Aryls

Chemical Structure| 501-13-3

[ 501-13-3 ]

N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Similarity: 0.82

Chemical Structure| 554-92-7

[ 554-92-7 ]

N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride

Similarity: 0.79

Chemical Structure| 103188-46-1

[ 103188-46-1 ]

(E)-N-(3,4-Dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide

Similarity: 0.76

Chemical Structure| 72432-10-1

[ 72432-10-1 ]

1-(4-Methoxybenzoyl)pyrrolidin-2-one

Similarity: 0.75

Chemical Structure| 87743-10-0

[ 87743-10-0 ]

3-((Dimethylamino)methyl)-4-hydroxy-5-methoxybenzaldehyde

Similarity: 0.73

Alkenes

Chemical Structure| 501-13-3

[ 501-13-3 ]

N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Similarity: 0.82

Chemical Structure| 94-62-2

[ 94-62-2 ]

(2E,4E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

Similarity: 0.78

Chemical Structure| 103188-46-1

[ 103188-46-1 ]

(E)-N-(3,4-Dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide

Similarity: 0.76

Chemical Structure| 456-12-2

[ 456-12-2 ]

N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide

Similarity: 0.69

Chemical Structure| 127033-74-3

[ 127033-74-3 ]

N-(3-Methoxyphenyl)cinnamamide

Similarity: 0.67

Ethers

Chemical Structure| 501-13-3

[ 501-13-3 ]

N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Similarity: 0.82

Chemical Structure| 554-92-7

[ 554-92-7 ]

N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride

Similarity: 0.79

Chemical Structure| 59084-72-9

[ 59084-72-9 ]

5,6-Dimethoxyisoindolin-1-one

Similarity: 0.76

Chemical Structure| 72432-10-1

[ 72432-10-1 ]

1-(4-Methoxybenzoyl)pyrrolidin-2-one

Similarity: 0.75

Chemical Structure| 50727-04-3

[ 50727-04-3 ]

5-Methoxyisoindoline-1,3-dione

Similarity: 0.75

Amides

Chemical Structure| 501-13-3

[ 501-13-3 ]

N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Similarity: 0.82

Chemical Structure| 554-92-7

[ 554-92-7 ]

N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride

Similarity: 0.79

Chemical Structure| 94-62-2

[ 94-62-2 ]

(2E,4E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

Similarity: 0.78

Chemical Structure| 103188-46-1

[ 103188-46-1 ]

(E)-N-(3,4-Dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide

Similarity: 0.76

Chemical Structure| 59084-72-9

[ 59084-72-9 ]

5,6-Dimethoxyisoindolin-1-one

Similarity: 0.76

Related Parent Nucleus of
[ 20069-09-4 ]

Pyridines

Chemical Structure| 53242-51-6

[ 53242-51-6 ]

5-(4-Methoxyphenyl)pyridin-2(1H)-one

Similarity: 0.66

Chemical Structure| 53937-02-3

[ 53937-02-3 ]

4-Benzyloxy-2-(1H)-pyridone

Similarity: 0.59

Chemical Structure| 84953-72-0

[ 84953-72-0 ]

4-Hydroxy-5,6-dimethylpyridin-2(1H)-one

Similarity: 0.57

Chemical Structure| 66207-23-6

[ 66207-23-6 ]

Benzyl 5,6-dihydropyridine-1(2H)-carboxylate

Similarity: 0.57

Chemical Structure| 4664-13-5

[ 4664-13-5 ]

4-Hydroxy-3,6-dimethylpyridin-2(1H)-one

Similarity: 0.55