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[ CAS No. 13220-33-2 ] {[proInfo.proName]}

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Chemical Structure| 13220-33-2
Chemical Structure| 13220-33-2
Structure of 13220-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13220-33-2 ]

CAS No. :13220-33-2 MDL No. :MFCD00003176
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :FLVFPAIGVBQGET-UHFFFAOYSA-N
M.W : 101.15 Pubchem ID :93074
Synonyms :

Calculated chemistry of [ 13220-33-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.01
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -0.7
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.33
Solubility : 47.5 mg/ml ; 0.469 mol/l
Class : Very soluble
Log S (Ali) : 0.18
Solubility : 155.0 mg/ml ; 1.53 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.17
Solubility : 150.0 mg/ml ; 1.48 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 13220-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13220-33-2 ]

* 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 [ 13220-33-2 ]
  • Downstream synthetic route of [ 13220-33-2 ]

[ 13220-33-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2419-74-1 ]
  • [ 74-89-5 ]
  • [ 13220-33-2 ]
YieldReaction ConditionsOperation in experiment
64.8% at 10 - 120℃; for 10 h; Autoclave; Sealed tube This embodiment is 3-hydroxy-1-methyl tetrahydropyrrole preparation method, the specific steps are as follows: A 500 mL four-necked flask was charged with 250 g of a 40 wtpercent aqueous solution of monomethylamine and cooled to 10 ° C in an ice-water bath. Then, while stirring, 102 g of 1,4-dichloro-2-butanol was added dropwise and the temperature was controlled at 15 ° C The following, about 15min drip finished; Then pour the system into 500mLAutoclave, sealed, evacuated to a pressure of 1.0 ± 0.1MPa, while heated to 120 ± 2 , the reaction was stirred for about 10h, GC control of raw materials disappear. After the reaction was over, cooled to room temperature, the material was discharged, batchwise add 110g of sodium hydroxide, release a large amount of methylamine gas, control the temperature below 50 , precipitated a lot of white solid, stirred for 1h; filtration, the filtrate layered, the upper organic phase Ethanol 100mLAnd anhydrous magnesium sulfate 18g, stirring 2 ~ 3h; and then filtered, the filtrate was concentrated in vacuo to give a yellow transparent oily liquid, and then vacuum distillation to give 46.7g of colorless and transparent 3-hydroxy-1-methyl tetrahydropyrrole , Yield 64.8percent, purity 99.3percent (HPLC).
Reference: [1] Patent: CN106631956, 2017, A, . Location in patent: Paragraph 0022; 0023; 0024; 0025; 0026; 0027
  • 2
  • [ 19398-47-1 ]
  • [ 13220-33-2 ]
Reference: [1] Patent: US4056535, 1977, A,
  • 3
  • [ 19398-47-1 ]
  • [ 74-89-5 ]
  • [ 13220-33-2 ]
  • [ 1404453-61-7 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 11, p. 1754 - 1769
  • 4
  • [ 40499-83-0 ]
  • [ 50-00-0 ]
  • [ 13220-33-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 9, p. 2465 - 2469
  • 5
  • [ 19398-47-1 ]
  • [ 74-89-5 ]
  • [ 13220-33-2 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 73,78,80,81
  • 6
  • [ 14891-10-2 ]
  • [ 13220-33-2 ]
Reference: [1] Angewandte Chemie, 1957, vol. 69, p. 60
  • 7
  • [ 554-15-4 ]
  • [ 13220-33-2 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 22, p. 4296 - 4298
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