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[ CAS No. 1022915-31-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1022915-31-6
Chemical Structure| 1022915-31-6
Chemical Structure| 1022915-31-6
Structure of 1022915-31-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1022915-31-6 ]

CAS No. :1022915-31-6 MDL No. :MFCD11976150
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SQZLCDHCXXQFNQ-GFCCVEGCSA-N
M.W : 207.27 Pubchem ID :24865142
Synonyms :

Calculated chemistry of [ 1022915-31-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.39
TPSA : 32.7 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.49 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 19.0 mg/ml ; 0.0918 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.707 mg/ml ; 0.00341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 1022915-31-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1022915-31-6 ]

* 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 [ 1022915-31-6 ]

[ 1022915-31-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 108-30-5 ]
  • [ 1022915-29-2 ]
  • [ 1022915-31-6 ]
  • [ 1022915-32-7 ]
YieldReaction ConditionsOperation in experiment
Stage #1: (R)-1-chloro-3-[(2-hydroxyethyl)(phenylmethyl)amino]-2-propanol With tetraethylammonium hydroxide In water at 20℃; for 4h; Stage #2: succinic acid anhydride With triethylamine In dichloromethane for 2.75h; cooling; Further stages.;
  • 2
  • [ 1022915-31-6 ]
  • [ 1022915-33-8 ]
  • 3
  • [ 1022915-29-2 ]
  • [ 1022915-31-6 ]
  • [ 132073-82-6 ]
  • 4
  • [ 67843-74-7 ]
  • [ 104-63-2 ]
  • (R)-N-benzyl-2-(hydroxymethyl)morpholine [ No CAS ]
  • [ 1022915-31-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: (S)-epichlorohydrin; N-Benzylethanolamine In water; isopropyl alcohol at 15 - 25℃; for 7h; Stage #2: With sodium hydroxide In water; isopropyl alcohol at 5 - 25℃; 1 Example 1 Production of (R)-2-hydroxymethylmorpholine trifluoroacetate To a mixture of N-benzylethanolamine (40.9 g, 0.270 mol), 2-propanol (25 ml) and water (25 ml) was added dropwise at 15 to 25°C (S)-epichlorohydrin (25.0 g, 0.270 mol, 99%ee). After reaction at 15 to 25°C for 7 hr, aqueous 24% NaOH solution (NET 14.05 g, 0.351 mol) was added at 5 to 10°C. After reaction at 25°C for 20 hr, the reaction mixture was concentrated under reduced pressure to evaporate 2-propanol. To the residue was added toluene (75 ml) and, after partitioning, the organic layer was concentrated under reduced pressure. To the obtained residue (53.9 g) were added methanol (161.8 ml) and palladium carbon (18.9 g when dry), and the mixture was reacted under a hydrogen stream at 40°C for 30 hr. Palladium carbon was filtered off, and the filtrate was concentrated under reduced pressure and the residue was distilled (0.5 mmHg, 115 to 135°C) to give a mixture of 2-hydroxymethylmorpholine and 1,4-oxazepane compound (21.6 g, 2-hydroxymethylmorpholine:1,4-oxazepane compound=79.0:21.0).
  • 5
  • (R)-N-benzyl-2-(hydroxymethyl)morpholine [ No CAS ]
  • [ 1022915-31-6 ]
  • [ 1022915-33-8 ]
  • [ 156925-22-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium on activated charcoal; In methanol; at 40℃; for 30h;Product distribution / selectivity; Example 1: Production of (R)-2-hydroxymethylmorpholine trifluoroacetate; To a mixture of N-benzylethanolamine (40.9 g, 0.270 mol), 2-propanol (25 ml) and water (25 ml) was added dropwise at 15 to 25C (S)-epichlorohydrin (25.0 g, 0.270 mol, 99%ee). After reaction at 15 to 25C for 7 hr, aqueous 24% NaOH solution (NET 14.05 g, 0.351 mol) was added at 5 to 10C. After reaction at 25C for 20 hr, the reaction mixture was concentrated under reduced pressure to evaporate 2-propanol. To the residue was added toluene (75 ml) and, after partitioning, the organic layer was concentrated under reduced pressure. To the obtained residue (53.9 g) were added methanol (161.8 ml) and palladium carbon (18.9 g when dry), and the mixture was reacted under a hydrogen stream at 40C for 30 hr. Palladium carbon was filtered off, and the filtrate was concentrated under reduced pressure and the residue was distilled (0.5 mmHg, 115 to 135C) to give a mixture of 2-hydroxymethylmorpholine and 1,4-oxazepane compound (21.6 g, 2-hydroxymethylmorpholine:1,4-oxazepane compound=79.0:21.0). To this mixture was added methanol (22 ml), and trifluoroacetic acid (22.1 g, 0.194 mol) was added dropwise at 0 to 25C. After stirring at 25C for 1 hr, the mixture was concentrated under reduced pressure. To the residue was added ethyl acetate (108 ml) at 40C, and the mixture was cooled to 20C. Seed crystal was added and, after crystallization, the mixture was cooled to 0C and stirred for 1 hr. The crystals were collected by filtration, washed withed twice with ethyl acetate (22 ml) and dried (1 mmHg, 40C) to give (R)-2-hydroxymethylmorpholine trifluoroacetate (26.49 g) (yield from (S)-epichlorohydrin 42.4%). The obtained (R)-2-hydroxymethylmorpholine trifluoroacetate was analyzed by HPLC to find an optical purity of 99%ee. The obtained (R)-2-hydroxymethylmorpholine trifluoroacetate was measured for powder X-ray diffraction spectrum and thermogravimetry/differential thermal analysis (TG/DTA) spectrum and showed the following property values. It showed peaks at diffraction angles 2θ of about 9.38, 15.93, 17.37, 18.86, 19.79, 20.48, 21.34, 22.42, 25.94, 28.47 and 29.61 (each+/-0.2), and particularly characteristic peaks at 15.93, 18.86, 20.48, 21.34, 28.47 and 29.61 (each+/-0.2), in powder X-ray diffraction spectrum. In thermogravimetry/differential thermal analysis (TG/DTA), it shows a single melting peak with extrapolation melting onset temperature (Tim) of about 83C (+/-1C) and melting peak temperature (Tpm) of about 91C (+/-1C).
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