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[ CAS No. 875629-26-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 875629-26-8
Chemical Structure| 875629-26-8
Chemical Structure| 875629-26-8
Structure of 875629-26-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 875629-26-8 ]

CAS No. :875629-26-8 MDL No. :MFCD11520621
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OQTWISXQJKXTEM-UHFFFAOYSA-N
M.W : 115.13 Pubchem ID :20653078
Synonyms :

Calculated chemistry of [ 875629-26-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.62
TPSA : 40.54 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) : -8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -2.71
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.22
Solubility : 1910.0 mg/ml ; 16.6 mol/l
Class : Highly soluble
Log S (Ali) : 2.41
Solubility : 29600.0 mg/ml ; 257.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.48
Solubility : 347.0 mg/ml ; 3.01 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 875629-26-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 875629-26-8 ]

* 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.

  • Upstream synthesis route of [ 875629-26-8 ]
  • Downstream synthetic route of [ 875629-26-8 ]

[ 875629-26-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 36476-78-5 ]
  • [ 875629-26-8 ]
YieldReaction ConditionsOperation in experiment
94% With hydrogen In methanol; water EXAMPLE IX
1-methyl-azetidine-3-carboxylic acid
200 mg azetidine-3-carboxylic acid are dissolved in 10 ml of methanol, combined with 165 μl of a 37percent solution of formaldehyde in water as well as 20 mg 10percent palladium on charcoal and hydrogenated at 4 bar until the hydrogen uptake has ended.
Then the catalyst is eliminated by suction filtering, the solvent is eliminated in vacuo, the residue is taken up in methanol and toluene and the solvents are again eliminated in vacuo.
Yield: 214 mg (94percent of theory)
Mass spectrum (ESI+): m/z=116 [M+H]+
Reference: [1] Patent: US2011/269737, 2011, A1, . Location in patent: Page/Page column 44
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