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[ CAS No. 38952-61-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38952-61-3
Chemical Structure| 38952-61-3
Chemical Structure| 38952-61-3
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Product Details of [ 38952-61-3 ]

CAS No. :38952-61-3 MDL No. :MFCD02859873
Formula : C7H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KFCXHZRPFJLAND-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :3411496
Synonyms :

Calculated chemistry of [ 38952-61-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.03
TPSA : 32.78 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) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 82.0 mg/ml ; 0.518 mol/l
Class : Very soluble
Log S (Ali) : 0.42
Solubility : 420.0 mg/ml ; 2.66 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.11
Solubility : 122.0 mg/ml ; 0.771 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 38952-61-3 ]

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

Application In Synthesis of [ 38952-61-3 ]

* 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 [ 38952-61-3 ]
  • Downstream synthetic route of [ 38952-61-3 ]

[ 38952-61-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 110-91-8 ]
  • [ 79-44-7 ]
  • [ 38952-61-3 ]
YieldReaction ConditionsOperation in experiment
93% With sodium hydroxide In dichloromethane at 20℃; for 3.16667 h; Morpholine (0.5 mol) was dissolved in DCM (300 mL) and 10percent NaOH (300 mL). Dimethylcarbamoyl chloride (0.6 mol) in 200 mL of DCM was then added over 10 min. When the addition was completed, the mixture was stirred for 3 h at r.t. The organic layer was collected, and the aqueous layer was washed with DCM (100 mL). The combined DCM solution was washed with a saturated solution of NaCl (2 × 100 mL). Finally, the organic solvent was dried over anhydrous MgSO4 and filtered. The solvent was then removed under reduced pressure to give an oily residue. The product was distilled and collected at bp 127–129 °C as colorless oil in 93percent yield. 1H-NMR (CDCl3): δ 2.72 (s, 6H, 2CH3), 3.08–3.11 (m, 4H, 2CH2), 3.54–3.57 (m, 4H, 2CH2) ppm. 13C-NMR (CDCl3): δ 38.0, 47.1, 66.3, 164.3 ppm
Reference: [1] Journal of Peptide Science, 2010, vol. 16, # 1, p. 6 - 9
[2] Molecules, 2014, vol. 19, # 11, p. 18953 - 18965
[3] Journal of Organic Chemistry, 2008, vol. 73, # 7, p. 2731 - 2737
[4] Chemistry - A European Journal, 2009, vol. 15, # 37, p. 9404 - 9416
[5] European Journal of Organic Chemistry, 2010, # 19, p. 3641 - 3649
[6] Organic Letters, 2007, vol. 9, # 22, p. 4475 - 4477
[7] European Journal of Inorganic Chemistry, 2011, # 28, p. 4441 - 4456
[8] Patent: WO2015/189791, 2015, A1, . Location in patent: Page/Page column 139; 140
  • 2
  • [ 110-91-8 ]
  • [ 38952-61-3 ]
Reference: [1] Patent: US2010/144588, 2010, A1,
  • 3
  • [ 110-91-8 ]
  • [ 68-12-2 ]
  • [ 38952-61-3 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 59, p. 6686 - 6688
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