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[ CAS No. 79323-24-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79323-24-3
Chemical Structure| 79323-24-3
Structure of 79323-24-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79323-24-3 ]

CAS No. :79323-24-3 MDL No. :MFCD14708235
Formula : C4H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BNTZPYZTYZBPSC-UHFFFAOYSA-N
M.W : 139.58 Pubchem ID :12751542
Synonyms :

Calculated chemistry of [ 79323-24-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.16
TPSA : 41.49 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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.3
Log Po/w (WLOGP) : -0.65
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 42.5 mg/ml ; 0.305 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 108.0 mg/ml ; 0.774 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.1
Solubility : 175.0 mg/ml ; 1.25 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 79323-24-3 ]

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 [ 79323-24-3 ]

* 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.

  • Downstream synthetic route of [ 79323-24-3 ]

[ 79323-24-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 67-56-1 ]
  • [ 79323-24-3 ]
  • [ 98137-53-2 ]
  • 2
  • [ 64-17-5 ]
  • [ 94851-02-2 ]
  • [ 79323-24-3 ]
  • [ 91259-04-0 ]
  • 3
  • [ 79323-24-3 ]
  • [ 4521-61-3 ]
  • [ 65133-71-3 ]
  • 4
  • [ 79323-24-3 ]
  • [ 98-88-4 ]
  • [ 64918-14-5 ]
  • 5
  • [ 79323-24-3 ]
  • [ 100-07-2 ]
  • 4-(4-methoxybenzoyl)-2-morpholinol [ No CAS ]
  • 6
  • [ 79323-24-3 ]
  • [ 122-04-3 ]
  • [ 79323-25-4 ]
  • 7
  • [ 79323-24-3 ]
  • [ 17213-57-9 ]
  • [ 79323-27-6 ]
  • 8
  • [ 24424-99-5 ]
  • [ 79323-24-3 ]
  • tert-butyl (±)-2-hydroxymorpholine-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.45 g With N-ethyl-N,N-diisopropylamine; In ethyl acetate;Inert atmosphere; Reflux; To the suspension of <strong>[79323-24-3]rnorpholin-2-ol hydrochloride</strong> (2.00 g, 14.3 mmol) in ethyl acetate (80 mL) was added (Boc)20 (4.65 g, 21.5 mmol) and DIPEA (5.53 g, 42.9 mmol). The resulting mixture was refluxed overnight under N2. Water (50 mL) was added and the reaction was stirred at room temperature for 10 mm. The aqueous layer was extracted with ethyl acetate(50 mLx2). The combined organic layers were washed with brine (30 mLx2), then dried over anhydrous Na2SO4, filtered and concentrated to give the title compound D315 (3.45 g) as a light yellow solid.1H NMR (300 MHz, CHLOROFORM-d): 54.91-4.87 (m, 1H), 4.03-3.96 (m, 1H), 3.68 (dd, J13.2, 2.4 Hz, 1H), 3.62-3.45 (m, 2H), 3.36-3.28(m, 1H), 3.18(dd, J- 13.2 and 5.4 Hz, IH),2.99 (d, J = 5.4 Hz, 1 H), 1.47 (s, 9H).
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