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[ CAS No. 700874-71-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 700874-71-1
Chemical Structure| 700874-71-1
Structure of 700874-71-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 700874-71-1 ]

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Alternatived Products of [ 700874-71-1 ]

Product Details of [ 700874-71-1 ]

CAS No. :700874-71-1 MDL No. :MFCD12923354
Formula : C26H27N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IHLVSLOZUHKNMQ-UHFFFAOYSA-N
M.W : 441.52 Pubchem ID :11655119
Synonyms :

Calculated chemistry of [ 700874-71-1 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.35
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 131.42
TPSA : 65.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.01
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0182 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (Ali) : -3.78
Solubility : 0.0739 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.82
Solubility : 0.00000662 mg/ml ; 0.000000015 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.71

Safety of [ 700874-71-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 700874-71-1 ]

* 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 [ 700874-71-1 ]

[ 700874-71-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 700874-75-5 ]
  • [ 700874-71-1 ]
YieldReaction ConditionsOperation in experiment
100% at 50℃; for 4 h; Heat METHANESULFONIC acid 2- [4- (2-PYRIDIN-2-YL-5, 6-dihydro-4H-pyrrolo [1, 2- B] PYRAZOL-3-YL) -QUINOLIN-7-YLOXY]-ETHYL ESTER (87 MG, 0.19 MMOL) WITH MORPHOLINE (1 mL) at 50 C for 4 hours. Remove the morpholine in vacuo and then extract the product with isopropyl alcohol : chloroform (1: 3). Wash the organic layer with sodium chloride and dry over sodium sulfate. Concentrate in vacuo to give the desired title product as a slight yellow solid (83 mg, 100percent). MS ES+m/e 442.0 (M+1).
Reference: [1] Patent: WO2004/48382, 2004, A1, . Location in patent: Page 7
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 7, p. 2302 - 2306
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