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[ CAS No. 871700-24-2 ] {[proInfo.proName]}

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Chemical Structure| 871700-24-2
Chemical Structure| 871700-24-2
Structure of 871700-24-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 871700-24-2 ]

CAS No. :871700-24-2 MDL No. :MFCD18207185
Formula : C18H15FIN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MHHFXMZMCYWCJQ-UHFFFAOYSA-N
M.W : 483.23 Pubchem ID :59717004
Synonyms :

Calculated chemistry of [ 871700-24-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.28
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 107.75
TPSA : 86.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.0113 mg/ml ; 0.0000235 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0747 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.0125 mg/ml ; 0.0000259 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 871700-24-2 ]

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 [ 871700-24-2 ]

* 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 [ 871700-24-2 ]
  • Downstream synthetic route of [ 871700-24-2 ]

[ 871700-24-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 871700-23-1 ]
  • [ 871700-22-0 ]
  • [ 516-05-2 ]
  • [ 871700-24-2 ]
YieldReaction ConditionsOperation in experiment
21% at 100℃; for 2 h; To a 2: 1 mixture (34.6 g) of 3-cyclopropyl-l-(2-fluoro-4- iodophenyl)-6-methylamino-lH-pyrimidine-2,4-dione 52 and 1- cyclopropyl-3-(2-fluoro-4-iodo-phenyl)6-methylamino-1H- pyrimidine-2,4, -dione 53 obtained in Step 4, and 2-methylmalonic acid 54 (10.2 g) was added acetic anhydride (173 ml), and the mixture was stirred at 100°C for 2 hrs. After allowing to cool to room temperature, the reaction mixture was concentrated under reduced pressure. Acetone (104 ml) was added to the residue, and the mixture was stirred with heating under reflux for 30 min. After allowing to cool to room temperature, the precipitated crystals were collected by filtration and dried to give 3- cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethyl- lH,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione 55 (15.1 g, yield from 48,21percent) as colorless crystals.
Reference: [1] Patent: WO2005/121142, 2005, A1, . Location in patent: Page/Page column 146-147
  • 2
  • [ 871700-22-0 ]
  • [ 516-05-2 ]
  • [ 871700-24-2 ]
Reference: [1] Patent: WO2005/121142, 2005, A1, . Location in patent: Page/Page column 152-153
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