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[ CAS No. 86967-55-7 ] {[proInfo.proName]}

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Chemical Structure| 86967-55-7
Chemical Structure| 86967-55-7
Structure of 86967-55-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86967-55-7 ]

CAS No. :86967-55-7 MDL No. :MFCD11506159
Formula : C6H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LFOMNFLGCFFCQJ-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :13099576
Synonyms :

Calculated chemistry of [ 86967-55-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.38
TPSA : 58.56 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) : -9.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.49
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : -0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.73
Solubility : 986.0 mg/ml ; 5.43 mol/l
Class : Highly soluble
Log S (Ali) : 1.8
Solubility : 11500.0 mg/ml ; 63.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.31
Solubility : 89.6 mg/ml ; 0.493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 86967-55-7 ]

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 [ 86967-55-7 ]

* 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.

  • Downstream synthetic route of [ 86967-55-7 ]

[ 86967-55-7 ] Synthesis Path-Downstream   1~2

  • 1
  • ethyl 6-(bromomethyl)-4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate [ No CAS ]
  • [ 86967-55-7 ]
  • [ 1571215-81-0 ]
YieldReaction ConditionsOperation in experiment
42% With potassium carbonate; In ethanethiol; at 25.0℃; for 16.0h; A mixture of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (7.7 g, 15.3 mmol), (S)-morpholine-3-carboxylic acid (2 g, 15.3 mmol) and potassium carbonate (4.23 g, 30.6 mmol) in anhydrous ethanol (154 mL) was stirred at 25 C. for 16 hours. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (DCM/MeOH (V/V)=25/1) to give the title compound as a yellow solid (7.26 g, 86%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 553.2 [M+1]+; 1H NMR (400 MHz, DMSO-d6): delta 12.90 (s, 1H), 9.84 (s, 1H), 8.04 (d, 1H), 7.95 (d, 1H), 7.57-7.55 (m, 1H), 7.43-7.37 (m, 1H), 7.23-7.19 (m, 1H), 6.03 (s, 1H), 4.30-3.92 (m, 5H), 3.84-3.82 (m, 1H), 3.74-3.52 (m, 3H), 3.11-3.07 (m, 1H), 2.55-2.39 (m, 1H), 1.06 (t, 3H).Ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate (0.82 g, 1.53 mmol) (The compound was synthesized according to the procedure as described in U.S. Pat. No. 7,074,784) was reacted with <strong>[86967-55-7]2-(morpholin-3-yl)acetic acid hydrochloride</strong> (0.28 g, 1.53 mmol) according to the procedure as described in Example 28 to give the title compound as a yellow solid (0.38 g, 42%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 597.1 [M+1]+; 1H NMR (400 MHz, DMSO-d6): delta 9.75 (s, 1H), 8.55 (d, 1H), 8.05-7.95 (m, 1H), 7.58-7.55 (m, 1H), 7.44-7.38 (m, 1H), 7.24-7.18 (m, 1H), 4.19-3.90 (m, 4H), 3.77-3.53 (m, 4H), 3.11-2.69 (m, 3H), 2.51-2.41 (m, 2H), 1.07 (t, 3H).
  • 2
  • Ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate [ No CAS ]
  • [ 86967-55-7 ]
  • [ 1571216-31-3 ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate; In ethanol; at 25.0℃; for 16.0h; General procedure: A mixture of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (7.7 g, 15.3 mmol), (S)-morpholine-3-carboxylic acid (2 g, 15.3 mmol) and potassium carbonate (4.23 g, 30.6 mmol) in anhydrous ethanol (154 mL) was stirred at 25 C. for 16 hours. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (DCM/MeOH (V/V)=25/1) to give the title compound as a yellow solid (7.26 g, 86%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 553.2 [M+1]+; 1H NMR (400 MHz, DMSO-d6): delta 12.90 (s, 1H), 9.84 (s, 1H), 8.04 (d, 1H), 7.95 (d, 1H), 7.57-7.55 (m, 1H), 7.43-7.37 (m, 1H), 7.23-7.19 (m, 1H), 6.03 (s, 1H), 4.30-3.92 (m, 5H), 3.84-3.82 (m, 1H), 3.74-3.52 (m, 3H), 3.11-3.07 (m, 1H), 2.55-2.39 (m, 1H), 1.06 (t, 3H). Ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-phenyl-1,4-dihydropyrimidine-5-carboxylate (0.76 g, 1.53 mmol) (The compound was synthesized according to the procedure as described in WO2010069147) was reacted with <strong>[86967-55-7]2-(morpholin-3-yl)acetic acid hydrochloride</strong> (0.28 g, 1.53 mmol) according to the procedure as described in Example 28 to give the title compound as a yellow solid (0.42 g, 49%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 560.1 [M+1]+; 1H NMR (400 MHz, DMSO-d6): delta 12.31 (s, 1H), 10.17 (s, 1H), 7.85-7.67 (m, 2H), 7.56-7.44 (m, 3H), 7.38-7.28 (m, 1H), 7.31-7.26 (m, 1H), 7.10-6.99 (m, 1H), 6.25 (s, 1H), 4.21-3.94 (m, 3H), 3.76-3.43 (m, 2H), 3.27-3.06 (m, 1H), 3.00-2.95 (m, 2H), 2.72-2.65 (m, 1H), 2.62-2.58 (m, 2H), 2.52-2.47 (m, 1H), 2.33-2.11 (m, 1H), 1.08 (t, 3H).
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