Home Cart 0 Sign in  

[ CAS No. 14544-47-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14544-47-9
Chemical Structure| 14544-47-9
Structure of 14544-47-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 14544-47-9 ]

Related Doc. of [ 14544-47-9 ]

Alternatived Products of [ 14544-47-9 ]

Product Details of [ 14544-47-9 ]

CAS No. :14544-47-9 MDL No. :MFCD04116311
Formula : C21H18N6 Boiling Point : -
Linear Structure Formula :- InChI Key :WHSQATVVMVBGNS-UHFFFAOYSA-N
M.W :354.41 Pubchem ID :1515256
Synonyms :

Calculated chemistry of [ 14544-47-9 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 109.35
TPSA : 116.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0163 mg/ml ; 0.0000461 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00329 mg/ml ; 0.00000928 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.71
Solubility : 0.00000688 mg/ml ; 0.0000000194 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 14544-47-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14544-47-9 ]

* 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 [ 14544-47-9 ]
  • Downstream synthetic route of [ 14544-47-9 ]

[ 14544-47-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 873-74-5 ]
  • [ 14544-47-9 ]
Reference: [1] Journal of Materials Chemistry A, 2018, vol. 6, # 34, p. 16655 - 16663
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 51, p. 16754 - 16759[3] Angew. Chem., 2018, vol. 130, p. 16996 - 17001,6
[4] RSC Advances, 2016, vol. 6, # 33, p. 28047 - 28054
[5] Journal of Materials Chemistry A, 2017, vol. 5, # 44, p. 22933 - 22938
[6] Journal of Materials Chemistry A, 2018, vol. 6, # 2, p. 374 - 382
[7] Chemical Communications, 2018, vol. 54, # 61, p. 8450 - 8453
[8] Patent: WO2004/106311, 2004, A2, . Location in patent: Page 109-110
[9] Chinese Journal of Chemistry, 2015, vol. 33, # 1, p. 90 - 94
[10] Chemical Communications, 2015, vol. 51, # 49, p. 10050 - 10053
[11] Chemical Communications, 2016, vol. 52, # 22, p. 4128 - 4131
[12] ChemSusChem, 2017, vol. 10, # 5, p. 921 - 929
[13] Langmuir, 2018, vol. 34, # 2, p. 685 - 692
[14] Chemical Communications, 2018, vol. 54, # 81, p. 11475 - 11478
[15] Journal of Materials Chemistry A, 2018, vol. 6, # 40, p. 19532 - 19541
  • 2
  • [ 30363-03-2 ]
  • [ 14544-47-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
[2] Journal of Materials Chemistry A, 2015, vol. 3, # 2, p. 878 - 885
[3] Journal of the American Chemical Society, 2018, vol. 140, # 15, p. 5248 - 5256
  • 3
  • [ 13960-34-4 ]
  • [ 14544-47-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 27, p. 7806 - 7810[2] Angew. Chem., 2016, vol. 128, # 27, p. 7937 - 7941,5
[3] Tetrahedron Letters, 2005, vol. 46, # 51, p. 8861 - 8864
  • 4
  • [ 14621-38-6 ]
  • [ 14544-47-9 ]
Reference: [1] European Journal of Organic Chemistry, 2011, # 28, p. 5696 - 5703
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 14544-47-9 ]

Aryls

Chemical Structure| 33630-25-0

[ 33630-25-0 ]

2-Phenylpyrimidin-4-amine

Similarity: 0.83

Chemical Structure| 7431-45-0

[ 7431-45-0 ]

2-Phenylpyrimidine

Similarity: 0.81

Chemical Structure| 30363-03-2

[ 30363-03-2 ]

2,4,6-Tris(4-bromophenyl)-1,3,5-triazine

Similarity: 0.78

Chemical Structure| 203450-08-2

[ 203450-08-2 ]

2-(4-Fluorophenyl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.78

Chemical Structure| 80984-79-8

[ 80984-79-8 ]

2-Bromo-4,6-diphenyl-1,3,5-triazine

Similarity: 0.77

Amines

Chemical Structure| 33630-25-0

[ 33630-25-0 ]

2-Phenylpyrimidin-4-amine

Similarity: 0.83

Chemical Structure| 15018-66-3

[ 15018-66-3 ]

Quinazolin-4-ylamine

Similarity: 0.83

Chemical Structure| 76644-74-1

[ 76644-74-1 ]

1H-Isoindol-3-amine hydrochloride

Similarity: 0.77

Chemical Structure| 101421-73-2

[ 101421-73-2 ]

Quinazolin-7-amine

Similarity: 0.74

Chemical Structure| 1899-48-5

[ 1899-48-5 ]

Quinazoline-2,4-diamine

Similarity: 0.74

Related Parent Nucleus of
[ 14544-47-9 ]

Triazines

Chemical Structure| 30363-03-2

[ 30363-03-2 ]

2,4,6-Tris(4-bromophenyl)-1,3,5-triazine

Similarity: 0.78

Chemical Structure| 203450-08-2

[ 203450-08-2 ]

2-(4-Fluorophenyl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.78

Chemical Structure| 80984-79-8

[ 80984-79-8 ]

2-Bromo-4,6-diphenyl-1,3,5-triazine

Similarity: 0.77

Chemical Structure| 890148-78-4

[ 890148-78-4 ]

2,4,6-Tris(3-bromophenyl)-1,3,5-triazine

Similarity: 0.77

Chemical Structure| 1073062-59-5

[ 1073062-59-5 ]

2-(3,5-Dibromophenyl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.76