[ CAS No. 276252-73-4 ] {[proInfo.proName]}

Name: 276252-73-4|(2S,6S)-2,6-Dimethylmorpholine|97%
Brand: Ambeed
SKU: A308986
Price: 35.0 USD
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3d Animation Molecule Structure of 276252-73-4

Structure of 276252-73-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 276252-73-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 276252-73-4 ]

SDS Specification

Alternatived Products of [ 276252-73-4 ]

Product Details of [ 276252-73-4 ]

CAS No. :	276252-73-4	MDL No. :	MFCD18250271
Formula :	C₆H₁₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNVIQLPOGUDBSU-WDSKDSINSA-N
M.W :	115.17	Pubchem ID :	641501
Synonyms :

Calculated chemistry of [ 276252-73-4 ]

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 :	1.0
Molar Refractivity :	36.64
TPSA :	21.26 Å²

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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	21.1 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	57.9 mg/ml ; 0.503 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	10.5 mg/ml ; 0.0914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 276252-73-4 ]

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

Application In Synthesis of [ 276252-73-4 ]

* 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 [ 276252-73-4 ]
Downstream synthetic route of [ 276252-73-4 ]

[ 276252-73-4 ] Synthesis Path-Upstream 1~5

1
[ 943344-44-3 ]
[ 611-71-2 ]
[ 276252-73-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	Stage #1: With sodium hydroxide In water at 50 - 120℃; for 1 - 4 h; Stage #2: With hydrogenchloride In water	The D-mandelate (R,S,S salt 2, 266.5 g, 1 mol) was dissolved in 20percent sodium hydroxide solution (400 ml) and stirred at 50° C. for one hour. This resulted in a clear solution. The bath temperature was increased to 120° C. and the released S,S-DiMeMo was distilled off in an azeotrope with water (at 100° C.) by means of a distillation apparatus. After approx. 300 ml of condensate had distilled over, the distillation receiver was cooled to room temperature and acidified with 10percent HCl. The precipitated mandelic acid was filtered off with suction and dried under reduced pressure. An analysis of the optical purity showed that the D-mandelic acid had racemized fully.The condensate which had distilled over was saturated by adding solid NaOH; an organic phase separated out and was diluted with MTBE (200 ml). Extraction was effected with MTBE (2.x.100 ml), and the extracts were combined, dried over Na₂SO₄and concentrated by rotary evaporation. 101 g of crude product were obtained and were fractionated in a water-jet pump vacuum. The pure S,S-DiMeMo distilled over at 37-39° C./14 mm. 88 g (18percent based on trans-DiMeMo racemate used) of S,S-DiMeMo were obtained as clear oil.Rotation [α]_D=-6.15°(pure, d=0.94 g*cm^-3). According to GC analysis, the optical purity of the isolated S,S-DiMeMo was 97.9percent ee.

Reference： [1] Patent: US2009/12289, 2009, A1, . Location in patent: Page/Page column 2

2
[ 276252-72-3 ]
[ 276252-73-4 ]

Reference： [1] Tetrahedron Asymmetry, 2000, vol. 11, # 4, p. 975 - 980

3
[ 125948-52-9 ]
[ 276252-73-4 ]

Reference： [1] Tetrahedron Asymmetry, 2000, vol. 11, # 4, p. 975 - 980

4
[ 125948-51-8 ]
[ 276252-73-4 ]

Reference： [1] Tetrahedron Asymmetry, 2000, vol. 11, # 4, p. 975 - 980

5
[ 276252-71-2 ]
[ 276252-73-4 ]

Reference： [1] Tetrahedron Asymmetry, 2000, vol. 11, # 4, p. 975 - 980