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[ CAS No. 35320-23-1 ] {[proInfo.proName]}

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Chemical Structure| 35320-23-1
Chemical Structure| 35320-23-1
Structure of 35320-23-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35320-23-1 ]

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Product Details of [ 35320-23-1 ]

CAS No. :35320-23-1 MDL No. :MFCD00064413
Formula : C3H9NO Boiling Point : -
Linear Structure Formula :CH3CH(NH2)CH2OH InChI Key :-
M.W : 75.11 Pubchem ID :-
Synonyms :
Chemical Name :(R)-2-Aminopropan-1-ol

Calculated chemistry of [ 35320-23-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 20.4
TPSA : 46.25 ?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) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : -0.97
Log Po/w (WLOGP) : -0.67
Log Po/w (MLOGP) : -0.63
Log Po/w (SILICOS-IT) : -0.78
Consensus Log Po/w : -0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.37
Solubility : 177.0 mg/ml ; 2.35 mol/l
Class : Highly soluble
Log S (Ali) : 0.48
Solubility : 229.0 mg/ml ; 3.05 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.34
Solubility : 166.0 mg/ml ; 2.21 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 35320-23-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35320-23-1 ]

* 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 [ 35320-23-1 ]

[ 35320-23-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 35320-23-1 ]
  • [ 542-58-5 ]
  • [ 119844-67-6 ]
YieldReaction ConditionsOperation in experiment
26%
Stage #1: With sodium hydride In tetrahydrofuran at 20℃; for 0.583333 h;
Stage #2: at 20℃; for 18 h; Heating / reflux
1) (5R)-5-Methyl-3-morpholinone Sodium hydride (55percent, 0.820 g) was added to a solution of (2R)-2-amino-1-propanol (1.33 mL) in tetrahydrofuran (200 mL) at room temperature, and the resultant mixture was stirred for 35 minutes. Chloroethyl acetate (1.80 mL) was added to the reaction solution over 5 minutes at room temperature, and the mixture was stirred for 25 minutes, and then heated to reflux for 17.5 hours. After air cooling, the reaction solution was filtered, and a residue obtained by evaporating the solvent of the filtrate under reduced pressure was purified by silica gel column chromatography (ethyl acetate-n-hexane), to obtain a crude product of (5R)-5-methyl-3-morpholinone (0.520 g, 26percent) as an oily product.
Reference: [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 149
  • 2
  • [ 35320-23-1 ]
  • [ 105-39-5 ]
  • [ 119844-67-6 ]
Reference: [1] ACS Combinatorial Science, 2016, vol. 18, # 9, p. 569 - 574
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