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[ CAS No. 216018-58-5 ] {[proInfo.proName]}

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Chemical Structure| 216018-58-5
Chemical Structure| 216018-58-5
Structure of 216018-58-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 216018-58-5 ]

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Product Details of [ 216018-58-5 ]

CAS No. :216018-58-5 MDL No. :MFCD06796963
Formula : C18H11N3O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NTXWAWVRPLVLKC-UHFFFAOYSA-N
M.W : 365.30 Pubchem ID :11233869
Synonyms :

Calculated chemistry of [ 216018-58-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 91.58
TPSA : 150.57 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 0.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.724 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.136 mg/ml ; 0.000372 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.015 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 216018-58-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 216018-58-5 ]

* 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 [ 216018-58-5 ]

[ 216018-58-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 216018-58-5 ]
  • [ 330680-46-1 ]
YieldReaction ConditionsOperation in experiment
3.42 g for 6 h; Reflux 2,2 ': 6', 2 "-terpyridyl-4,4 ', 4" -tricarboxylic acid3.65 g (10.0 mmol) of the compound (manufactured by Tateyama Kasei)Was placed in a 500 mL eggplant flask. continue,2,2 ': 6', 2 "-terpyridyl-4,4 ', 4" -tricarboxylic acid,5 mL of concentrated sulfuric acid and 300 mL of methanol were added,The resulting solution was heated to reflux for 6 hours.The reaction solution thus obtained was filtered off and the resulting solid was dried under vacuum to give 3.42 g ofTo obtain trimethyl 2,2 ': 6', 2 "-terpyridyl-4,4 ', 4" -tricarboxylate.
Reference： [1] Dalton Transactions, 2011, vol. 40, # 17, p. 4497 - 4504
[2] Chemical Communications, 1997, # 18, p. 1705 - 1706
[3] Journal of the American Chemical Society, 2001, vol. 123, # 8, p. 1613 - 1624
[4] RSC Advances, 2013, vol. 3, # 48, p. 26035 - 26046
[5] Inorganica Chimica Acta, 2016, vol. 442, p. 158 - 166
[6] Patent: JP5901496, 2016, B2, . Location in patent: Paragraph 0058
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