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[ CAS No. 60166-93-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60166-93-0
Chemical Structure| 60166-93-0
Structure of 60166-93-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60166-93-0 ]

CAS No. :60166-93-0 MDL No. :MFCD00867931
Formula : C17H22I3N3O8 Boiling Point : -
Linear Structure Formula :- InChI Key :XQZXYNRDCRIARQ-LURJTMIESA-N
M.W : 777.09 Pubchem ID :65492
Synonyms :
B-15000;SQ-13396;Niopam;Isovue;Gastromiro

Calculated chemistry of [ 60166-93-0 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 13
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 134.74
TPSA : 188.45 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : -2.42
Log Po/w (WLOGP) : -1.21
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : -0.17

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.42
Solubility : 2.96 mg/ml ; 0.00381 mol/l
Class : Soluble
Log S (Ali) : -1.0
Solubility : 78.2 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0844 mg/ml ; 0.000109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.61

Safety of [ 60166-93-0 ]

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

Application In Synthesis of [ 60166-93-0 ]

* 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.

  • Upstream synthesis route of [ 60166-93-0 ]
  • Downstream synthetic route of [ 60166-93-0 ]

[ 60166-93-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 60166-91-8 ]
  • [ 534-03-2 ]
  • [ 60166-93-0 ]
YieldReaction ConditionsOperation in experiment
94% at 8 - 20℃; for 10 h; 680 g of S-(-)-5-((2-acetyloxy)-1-oxopropyl)amino)-2,4,6-triiodo-1,3-benzendicarboxylic acid dichloride (prepared as described in WO 96/37460) are dissolved in 1360 g of dimethylacetamide at room temperature and after cooling at 15°C [Solution A ]. 181 g of 2-ammino-1,3-propanediol purified with the method described in the previous Example 1 are dissolved in 1360 g of dimethylacetamide and added to the solution A in one hour at 8-15°C whilst stirring. The reaction is completed after ten hours at room temperature. The reaction mixture is concentrated at 100°C at 10 mbar until 98percent of the solvent is distilled. 1700 g of water are added to the residue and the solution is purified using the method described in WO 97/30735.Yield on dry Iopamidol: 94percent Contents of by-products determined with HPLC method (according to the method described in USP XXIII-NF, 1996, V°suppl.) = 0.11percent The by-product N-[2-hydroxy-1-(hydroxymethyl)ethyl]-- N'-(2,3-dihydroxypropyl)-5-(2-hydroxy-1-oxopropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide, coming from isoserinol, is under the detection limit. No presence of other by-products derived from 3-amino-1,2-propanediol are detected (see as ref. Pharmeuropa, 6, 343-345, 19949.
Reference: [1] Patent: EP883597, 2005, B1, . Location in patent: Page/Page column 6-7
[2] Patent: US6350908, 2002, B1, . Location in patent: Example 1
  • 2
  • [ 618-88-2 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
  • 3
  • [ 10552-75-7 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
  • 4
  • [ 25351-79-5 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
  • 5
  • [ 267881-76-5 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
  • 6
  • [ 60166-98-5 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
  • 7
  • [ 35453-19-1 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2012/175903, 2012, A1,
[2] Patent: US2014/155648, 2014, A1,
  • 8
  • [ 60166-91-8 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: US2014/155648, 2014, A1,
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