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[ CAS No. 30766-22-4 ] {[proInfo.proName]}

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Chemical Structure| 30766-22-4
Chemical Structure| 30766-22-4
Structure of 30766-22-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 30766-22-4 ]

CAS No. :30766-22-4 MDL No. :MFCD00191521
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KJJSHOHQQHACLE-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :354317
Synonyms :

Calculated chemistry of [ 30766-22-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 59.42 ?2

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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.28
Solubility : 8.01 mg/ml ; 0.0523 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 10.5 mg/ml ; 0.0688 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.73 mg/ml ; 0.0309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 30766-22-4 ]

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

Application In Synthesis of [ 30766-22-4 ]

* 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 [ 30766-22-4 ]

[ 30766-22-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 940890-90-4 ]
  • [ 30766-22-4 ]
  • [ 1055963-74-0 ]
YieldReaction ConditionsOperation in experiment
27% With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 40℃; for 71h; [0400] A suspension of (S)-3-Methanesulfonyloxy-piperidine-l-carboxylic acid tert-bupsilonXyl ester (2 g, 7.15 mmol), 5-hydroxynicotinic acid methyl ester (2.19 g, 14.32 mmol), and CS2CO3 (4.89 g, 15.03 mmol) in DMF (14 ml) is stirred at room temperature for 1 hour. The reaction is then heated to 40° C for 70 hours. After cooling to room temperature and concentration in vacuo, the reaction is dissolved in water (100 ml), extracted with EtOAc (50 ml), dried over MgSO4, filtered, and concentrated in vacuo. The residue is then purified by silica gel chromatography (10-50percent EtOAc/Hexanes) to provide (R)-methyl 5-(l-( tert- butoxycarbonyl)piperidin-3-yloxy)nicotinate (643 mg, 27percent).
  • 2
  • [ 30766-22-4 ]
  • [ 74-95-3 ]
  • [ 4591-55-3 ]
  • 3
  • [ 30766-22-4 ]
  • [ 161511-85-9 ]
  • (S)-methyl 5-((1-(tert-butoxycarbonyl)azetidine-2-yl)methoxy)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 0 - 20℃; for 24h;Inert atmosphere; Triphenylphoshine (1052 mg, 4.01 mmol), 40% diethyl azodicarboxylatetoluene solution (698 mg, 4.01 mmol), and methyl 5-hydroxynicotinate(613 mg, 4.01 mmol) were added to a solution of 6(500 mg, 2.67 mmol) in tetrahydrofuran (18.0 mL) at 0 C under nitrogenatmospheric conditions. The resulting mixture was stirred for10 min and for an additional 24 h at room temperature and concentratedunder reduced pressure. The residue was purified by silica gelcolumn chromatography (petrolem ether/ethyl acetate=1/1) to yield7 (766 mg, 89%) in the form of a colorless oil: 1H NMR (300 MHz,CDCl3) δ: 8.83 (d, J=1.3 Hz, 1H), 8.51 (d, J=2.8 Hz, 1H), 7.81 (dd,J=2.8, 1.3 Hz 1H), 4.58-4.51 (m, 1H), 4.41-4.36 (m, 1H), 4.17 (dd,J=6.9, 2.9 Hz, 1H), 3.95 (s, 3H), 3.90 (t, J=7.5 Hz, 2H), 2.41-2.34(m, 1H), 2.31-2.26 (m, 1H), 1.42 (s, 9H); 13C NMR (75 MHz, CDCl3) δ:165.5, 155.9, 155.8, 142.9, 142.4, 126.3, 120.8, 79.5, 68.7, 59.8, 52.2, 46.9, 28.2 (3), 18.8; IR (CHCl3) cm-1: 3007, 2978, 2934, 1724, 1686,1589, 1394, 1367, 1302, 1151; FAB-MS m/z: 323.1611 (Calcd forC16H23N2O5: 323.1607); MS (FAB) m/z:323 (M++H, 62);[α]D20=-60.28 (c=1.01, CHCl3).
88% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 0 - 20℃;Inert atmosphere; Under N2 stream, to a solution of 1 (0.50 g, 2.7 mmol) in THF(18 mL), triphenylphosphine (0.61 g, 4.0 mmol), diethyl azodicarboxylate (40% solution in toluene, 1.87 mL), and methyl 5-hydroxynicotinate(0.61 g, 4.0 mmol) at 0 C were added. The mixture was stirred at 0 C for 10 min and then warmed up to room temperature and stirred overnight. After the reaction, solvent was removed under reduced pressure, followed by silica gel chromatography (petroleume ther/ethyl acetate=1/1) to yield 2 (0.77 g, 2.4 mmol, 88%) as a colorless oil. 1H NMR (300 MHz, CDCl3) δ; 8.83 (d, J=1.3 Hz, 1H),8.51 (d, J=2.8 Hz, 1H), 7.81 (dd, J=2.8, 1.3 Hz, 1H), 4.58-4.51 (m,1H), 4.41-4.36 (m, 1H), 4.17 (dd, J=6.9, 2.9 Hz, 1H), 3.95 (s, 3H),3.90 (t, J=7.5 Hz, 2H), 2.41-2.34 (m, 1H), 2.31-2.26 (m, 1H), 1.42 (s,9H). 13C NMR (75 MHz, CDCl3) δ; 165.5,155.9, 155.8, 142.9, 142.4,126.3, 120.8, 79.5, 68.7, 59.8, 52.2, 46.9, 28.2, 18.8. MS (FAB+) m/z;323 ([M+H]+). HRMS (FAB+) m/z; 323.1611 (Calcd: 323.1607 for C16H23N2O5+). [α]D20= -60.28 (c=1.01, CHCl3).
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