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[ CAS No. 1659-31-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1659-31-0
Chemical Structure| 1659-31-0
Structure of 1659-31-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1659-31-0 ]

CAS No. :1659-31-0 MDL No. :MFCD00191407
Formula : C11H8N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GCSAXWHQFYOIFE-UHFFFAOYSA-N
M.W : 216.19 Pubchem ID :2757370
Synonyms :

Calculated chemistry of [ 1659-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.13
TPSA : 61.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.318 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.18 mg/ml ; 0.000831 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0536 mg/ml ; 0.000248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 1659-31-0 ]

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

Application In Synthesis of [ 1659-31-0 ]

* 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.

  • Downstream synthetic route of [ 1659-31-0 ]

[ 1659-31-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1659-31-0 ]
  • [ 69605-90-9 ]
  • [ 1439367-33-5 ]
  • [ 1439367-34-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃; for 15h;Inert atmosphere; Under nitrogen atmosphere, to a stirred mixture of 3-phenylphenyl methanol (0.3 g, 1.63 mmol) in dry CH2C12 (3 mL), Et3N (0.340 mL, 2.44 mmol) and di-2-pyridyl carbonate (0.387 g, 1.79 mmol) were added. The reaction mixture was left at rt for 15h, diluted with CH2C12 and washed first with a saturated NH4C1 solution (3 mL) and subsequently with a saturated NaHC03 solution (3x3 mL). The organic fraction was dried over Na2S04, filtered and concentrated to dryness to afford a dark oil (0.487 g, 98%), as a mixture (ratio 1:3) of 3- phenylphenyl)methyl-2-pyridyl-carbonate and 3-phenylphenyl)methyl-2-oxopyridine 1- carboxylate. The mixture of isomers was not separated and used in the next step without any further purification. MS (ESI) m/z: 328 [M-Na]+, 306 [M-H]+, 262, 167.
With dmap; In dichloromethane; at 20℃; for 16h;Inert atmosphere; Under nitrogen atmosphere, to a stirred mixture of commercially available (3- phenylphenyl)-methanol (0.30 g, 1.82 mmol) in dry CH2C12 (8.0 mL), DMAP (0.022 g, 0.18 mmol) and 2-DPC (0.47 1 g, 2.18 mmol) were added. The reaction mixture was left at r.t. for 16 h, then diluted with CH2C12 (50 mL) and sequentially washed with sat. NH4C1 solution (50 mL),sat. NaHCO3 solution (3 x 50 mL) and brine (50 mL). The organic layer was dried over Na2504, filtered and concentrated to dryness to afford an oily product (0.426 g), as a mixture (1:1.7 ratio) of (3 -phenylphenyl)-methyl-2-pyridyl carbonate and (3 -phenylphenyl)-methyl-2-oxopyridine- 1- carboxylate. The mixture of isomers was not separated and used in the next step without any further purification. R = 2.33 mm; MS (ESI) m/z: 306 [M-H], 228 [M-Na].
With triethylamine; In dichloromethane; at 20℃; for 15h;Inert atmosphere; Step 3. Preparation of (3-phenylphenyl)methyl-2-pyridyl-carbonate and 3-phenylphenyl)methyl-2-oxopyridine 1-carboxylate Under nitrogen atmosphere, to a stirred mixture of 3-phenylphenyl methanol (0.3 g, 1.63 mmol) in dry CH2Cl2 (3 mL), Et3N (0.340 mL, 2.44 mmol) and di-2-pyridyl carbonate (0.387 g, 1.79 mmol) were added. The reaction mixture was left at rt for 15 h, diluted with CH2Cl2 and washed first with a saturated NH4Cl solution (3 mL) and subsequently with a saturated NaHCO3 solution (3*3 mL). The organic fraction was dried over Na2SO4, filtered and concentrated to dryness to afford a dark oil (0.487 g, 98%), as a mixture (ratio 1:3) of 3-phenylphenyl)methyl-2-pyridyl-carbonate and 3-phenylphenyl)methyl-2-oxopyridine 1-carboxylate.
  • 2
  • [ 1659-31-0 ]
  • [ 1237534-99-4 ]
  • [ 69605-90-9 ]
  • [ 1439366-63-8 ]
YieldReaction ConditionsOperation in experiment
0.045 g Under nitrogen atmosphere, to a stirred mixture of (3S,4R)-2-methyl-4-oxo-3- oxetanylammonium toluene-4-sulfonate (0.120 g, 0.44 mmol) in dry CH2C12 (1 mL), DIPEA (0.072 mL, 0.44 mmol) was added dropwise. Subsequently, the crude mixture containing (3- phenylphenyl)-methyl-2-oxopyridine 1 -carboxylate (0.402 g, 1.32 mmol) dissolved in dry CH2C12 (2 mL) was added. The reaction mixture was stirred 15h at rt, concentrated to dryness and purified by column chromatography using a Teledyne ISCO apparatus, eluting with cyclohexane/TBME (from 100:0 to 70:30) to afford the title compound (0.045 g, 32%) as a white solid. MS (ESI) m/z: 334 [M-Na]+. 1H-NMR (DMSO-d6): delta 1.36 (d, J= 6.4, 3H), 4.88 (dq, Ji=J2= 6.3, 1H), 5.08-5.29 (m, 2H), 5.47 (dd, J= 9.3, J=6.2, 1H), 7.31-7.79 (m, 9H), 8.40 (d, J= 9.3, 1H).
  • 3
  • [ 457889-46-2 ]
  • [ 1659-31-0 ]
  • [ 632-20-2 ]
  • [ 1439368-11-2 ]
YieldReaction ConditionsOperation in experiment
100% Under nitrogen atmosphere, to a stirred mixture of <strong>[457889-46-2][4-[4-(trifluoromethyl)-phenyl]-phenyl]-methanol</strong> (0.3 g, 1.19 mmol) in dry CH2Cl2 (2.0 mL), DMAP (0.015 g, 0.12 mmol) and di-2-pyridyl-carbonate (0.309 g, 1.43 mmol) were added. The reaction mixture was left to react at rt for 15 h, then diluted with CH2Cl2 and washed first with a saturated NH4Cl solution (3.0 mL) and subsequently with a saturated NaHCO3 solution (3×3 mL). The organic fraction was dried over Na2SO4, filtered and concentrated to dryness to afford a colorless oil (0.3 g, 68%), as a mixture (ratio 1.8:1) of 2-pyridyl-[4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl carbonate and [4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl-2-oxopyridine-1-carboxylate. The mixture of isomers was not separated and used in the next step without any further purification. To a stirred mixture of D-threonine (0.063 g, 0.53 mmol) and NaHCO3 (0.067 g, 0.8 mmol) in H2O (3.0 mL), the crude mixture containing 2-pyridyl-[4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl carbonate and [4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl-2-oxopyridine-1-carboxylate (0.3 g, 0.8 mmol) in THF (3.0 mL) was added. After 15 h at rt, the crude mixture was rotary evaporated to remove the organics and subsequently extracted with Et2O (3×5 mL). The aqueous phase was acidified with 2.0 M HCl solution to pH 2-3 and subsequently extracted with EtOAc (3×10 mL). The organic fraction was dried over Na2SO4, filtered and concentrated to dryness to afford the title compound as transparent oil (0.21 g, quant.), which was used in the next step without further purification. MS (ESI) m/z: 415 [M-NH4]+; (ESI) m/z: 396 [M-H]-. 1H NMR (DMSO-d6): delta 1.11 (d, J=6.4 Hz, 3H), 3.97 (dd, J=3.5, 8.9 Hz, 1H), 4.05-4.12 (dq, J=3.5, 6.4 Hz, 1H), 5.13 (s, 2H), 7.00 (d, J=8.9 Hz, 1H), 7.51 (d, J=8.1 Hz, 2H), 7.75 (d, J=8.1 Hz, 2H), 7.82 (d, J=8.1 Hz, 2H), 7.91 (d, J=8.1 Hz, 2H), 12.59 (s, 1H).
0.21 g To a stirred mixture of D-threonine (0.063 g, 0.53 mmol) and NaHC03 (0.067 g, 0.8 mmol) in H20 (3.0 mL), the crude mixture containing 2-pyridyl-[4-[4-(trifluoromethyl)- phenyl]-phenyl]-methyl carbonate and [4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl-2- oxopyridine-l-carboxylate (0.3 g, 0.8 mmol) in THF (3.0 mL) was added. After 15 h at rt, the crude mixture was rotary evaporated to remove the organics and subsequently extracted with Et20 (3x5 mL). The aqueous phase was acidified with 2.0 M HC1 solution to pH 2-3 and subsequently extracted with EtOAc (3x10 mL). The organic fraction was dried over Na2S04, filtered and concentrated to dryness to afford the title compound as transparent oil (0.21 g, quant.), which was used in the next step without further purification. MS (ESI) m/z: 415 [M- NH4]+; (ESI) m/z: 396 [M-H]-. 1H NMR (DMSO-d6): delta 1.1 1 (d, J= 6.4 Hz, 3H), 3.97 (dd, J= 3.5, 8.9 Hz, 1H), 4.05 - 4.12 (dq, J= 3.5, 6.4 Hz, 1H), 5.13 (s, 2H), 7.00 (d, J= 8.9 Hz, 1H), 7.51 (d, J= 8.1 Hz, 2H), 7.75 (d, J= 8.1 Hz, 2H), 7.82 (d, J= 8.1 Hz, 2H), 7.91 (d, J= 8.1 Hz, 2H), 12.59 (s, 1H).
  • 4
  • [ 457889-46-2 ]
  • [ 1659-31-0 ]
  • [ 1439368-08-7 ]
  • [ 1439368-10-1 ]
YieldReaction ConditionsOperation in experiment
With dmap; In dichloromethane; at 20℃; for 15h;Inert atmosphere; Under nitrogen atmosphere, to a stirred mixture of [4-[4-(trifluoromethyl)-phenyl]- phenylj-methanol (0.3 g, 1.19 mmol) in dry CH2C12 (2.0 mL), DMAP (0.015 g, 0.12 mmol) and di-2-pyridyl-carbonate (0.309 g, 1.43 mmol) were added. The reaction mixture was left to react at rt for 15 h, then diluted with CH2C1 and washed first with a saturated NH4CI solution (3.0 mL) and subsequently with a saturated NaHC03 solution (3X3 mL). The organic fraction was dried over Na2S0 , filtered and concentrated to dryness to afford a colorless oil (0.3 g, 68%), as a mixture (ratio 1.8: 1) of 2-pyridyl-[4-[4-(trifluoromethyl)- phenyl]-phenyl]-methyl carbonate and [4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl-2- oxopyridine-l-carboxylate. The mixture of isomers was not separated and used in the next step without any further purification. MS (ESI) m/z : 396 [M-Na]+, 412 [M-K]+.
With dmap; In dichloromethane; at 20℃; for 15h;Inert atmosphere; Under nitrogen atmosphere, to a stirred mixture of <strong>[457889-46-2][4-[4-(trifluoromethyl)-phenyl]-phenyl]-methanol</strong> (0.3 g, 1.19 mmol) in dry CH2Cl2 (2.0 mL), DMAP (0.015 g, 0.12 mmol) and di-2-pyridyl-carbonate (0.309 g, 1.43 mmol) were added. The reaction mixture was left to react at rt for 15 h, then diluted with CH2Cl2 and washed first with a saturated NH4Cl solution (3.0 mL) and subsequently with a saturated NaHCO3 solution (3×3 mL). The organic fraction was dried over Na2SO4, filtered and concentrated to dryness to afford a colorless oil (0.3 g, 68%), as a mixture (ratio 1.8:1) of 2-pyridyl-[4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl carbonate and [4-[4-(trifluoromethyl)-phenyl]-phenyl]-methyl-2-oxopyridine-1-carboxylate. The mixture of isomers was not separated and used in the next step without any further purification. MS (ESI) m/z: 396 [M-Na]+, 412 [M-K]+.
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