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[ CAS No. 7529-22-8 ] {[proInfo.proName]}

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Chemical Structure| 7529-22-8
Chemical Structure| 7529-22-8
Structure of 7529-22-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7529-22-8 ]

CAS No. :7529-22-8 MDL No. :MFCD00005947
Formula : C5H11NO2 Boiling Point : -
Linear Structure Formula :O(CH2)4NOCH3 InChI Key :LFTLOKWAGJYHHR-UHFFFAOYSA-N
M.W : 117.15 Pubchem ID :82029
Synonyms :

Calculated chemistry of [ 7529-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.3
TPSA : 38.66 ?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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -2.07
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 73.8 mg/ml ; 0.63 mol/l
Class : Very soluble
Log S (Ali) : 0.24
Solubility : 203.0 mg/ml ; 1.73 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 33.4 mg/ml ; 0.285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 7529-22-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P201-P202-P210-P240-P241-P280-P308+P313-P370+P378-P405-P501 UN#:1325
Hazard Statements:H228-H361 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 7529-22-8 ]

* 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 [ 7529-22-8 ]

[ 7529-22-8 ] Synthesis Path-Downstream   1~2

  • 1
  • 9-(3-methyl-4-nitrophenyl)-2,3,5.6,7,9-hexahydrothieno[3.2-b]quinolin-8(4H)-one 1,1-dioxide 3-Methyl-4-nitrobenzaldehyde [ No CAS ]
  • [ 80866-75-7 ]
  • [ 7529-22-8 ]
  • [ 18515-67-8 ]
YieldReaction ConditionsOperation in experiment
silica gel; In tetrapropylammonium perruthennate; dichloromethane; EXAMPLE 219A 3-methyl-4-nitrobenzaldehyde To a solution of <strong>[80866-75-7]3-methyl-4-nitrobenzyl alcohol</strong> (3.0 g, 18 mmol), N-methylmorpholine-N-oxide (3.2 g, 27 mmol), and powdered 4A molecular sieves (8.98 g) in methylene chloride (40 mL) was added in one portion tetrapropylammonium perruthenate (0.315 g, 0.898 mmol), and the reaction stirred at room temperature. The reaction was filtered through silica gel, eluding with methylene chloride, solvent evaporated and the residue purified by flash chromatography to provide 2.2 g of the title compound. Examp~le 219B 5 9-(3-methyl-4-nitrophenyl)-2,3,5.6,7,9-hexahydrothieno[3.2-b]quinolin-8(4H)-one 1,1-dioxide 3-Methyl-4-nitrobenzaldehyde (0.99 g, 6.0 mmol) was processed according to the method of Example 11 5C to provide the title compound. mp >250; 10 1H NMR (DMSO-d6) δ 1.90 (m, 2H), 2.26 (m, 2H), 2.54 (m, 2H), 2.86 (m, 1H), 3.02 (m, 1H), 3.38 (m, 2H), 4.98 (s, 1H), 7.30 (m, 2H), 7.92 (d, 1H, J=6.0Hz)), 9.85 (s, 1H); MS (ESI+) m/z 375 (M+H)+; Anal. Calcd for C18H18N205S0.2H20: C, 57.74;H, 4.85; N, 7.48. Found: C, 56.91;H, 5.07; N, 7.07.
  • 2
  • [ 114615-82-6 ]
  • [ 7529-22-8 ]
  • [ 95656-88-5 ]
  • [ 130312-02-6 ]
YieldReaction ConditionsOperation in experiment
silica gel; In dichloromethane; Part B. Preparation of N-(benzyloxycarbonyl)-3-pyrrolidinone. To a stirring solution of N-(benzyloxycarbonyl)-3-pyrrolidinol (1600 mg, 7.2 mmol) and 4-methylmorpholine oxide (1269 mg, 10.8 mmol, Aldrich) in dry CH2Cl2 (100 mL) with activated molecular sieves (1000 mg) was added tetrapropylammonium perruthenate (127 mg, 0.36 mmol, Aldrich). The reaction was stirred for 1 h and then filtered through a pad of silica gel. The silica gel was washed with EtOAc (500 mL). The organic filtrates were combined and conc. in vacuo to a colorless oil of pure N-(benzyloxycarbonyl)-3-pyrrolidinone. MS (ESI) 220 (M+H).
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