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[ CAS No. 1335210-23-5 ] {[proInfo.proName]}

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Chemical Structure| 1335210-23-5
Chemical Structure| 1335210-23-5
Structure of 1335210-23-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1335210-23-5 ]

CAS No. :1335210-23-5 MDL No. :MFCD28978322
Formula : C13H17NO8 Boiling Point : -
Linear Structure Formula :- InChI Key :XAXGEECGULRZGN-UHFFFAOYSA-N
M.W : 315.28 Pubchem ID :53469000
Synonyms :
Chemical Name :1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid

Calculated chemistry of [ 1335210-23-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.29
TPSA : 113.29 Ų

Pharmacokinetics

GI absorption : High
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) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : -1.15
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.9
Solubility : 4.0 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.64
Solubility : 0.729 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.38
Solubility : 13.3 mg/ml ; 0.0421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 1335210-23-5 ]

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

Application In Synthesis of [ 1335210-23-5 ]

* 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 [ 1335210-23-5 ]
  • Downstream synthetic route of [ 1335210-23-5 ]

[ 1335210-23-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 553-90-2 ]
  • [ 1335210-26-8 ]
  • [ 1335210-23-5 ]
Reference: [1] Patent: WO2011/119566, 2011, A1, . Location in patent: Page/Page column 8
  • 2
  • [ 1335210-26-8 ]
  • [ 1335210-23-5 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
  • 3
  • [ 41051-15-4 ]
  • [ 1335210-23-5 ]
Reference: [1] Patent: WO2011/119566, 2011, A1,
[2] Patent: WO2016/125192, 2016, A2,
  • 4
  • [ 127958-23-0 ]
  • [ 1335210-23-5 ]
Reference: [1] Patent: WO2011/119566, 2011, A1,
  • 5
  • [ 2749-11-3 ]
  • [ 1335210-23-5 ]
  • [ 1335210-24-6 ]
Reference: [1] Patent: WO2011/119566, 2011, A1, . Location in patent: Page/Page column 9
  • 6
  • [ 1335210-23-5 ]
  • [ 1335210-24-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[2] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
[3] Organic Letters, 2015, vol. 17, # 3, p. 564 - 567
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