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[ CAS No. 54722-74-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 54722-74-6
Chemical Structure| 54722-74-6
Structure of 54722-74-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54722-74-6 ]

CAS No. :54722-74-6 MDL No. :MFCD13193208
Formula : C4H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :HFGVPVHYMUHFRC-UHFFFAOYSA-N
M.W : 123.58 Pubchem ID :13010712
Synonyms :

Calculated chemistry of [ 54722-74-6 ]

Physicochemical Properties

Num. heavy atoms : 7
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 : 33.99
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 5.94 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 8.35 mg/ml ; 0.0676 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 26.0 mg/ml ; 0.21 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 54722-74-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338+P310 UN#:1759
Hazard Statements:H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 54722-74-6 ]

* 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.

  • Upstream synthesis route of [ 54722-74-6 ]
  • Downstream synthetic route of [ 54722-74-6 ]

[ 54722-74-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 664364-75-4 ]
  • [ 54722-74-6 ]
YieldReaction ConditionsOperation in experiment
30 g With hydrogenchloride In tert-butyl methyl ether at 20℃; for 3 h; To a solution of 21a-2 (55 g, 0.29 mol) in tert-butyl methyl ether, TBME (80 mL) was added a solution of 4N HCl (600 ml, in TBME) at room temperature, the mixture was stirred for 3 h at room temperature. The precipitated solid was filtered and washed with TBME (50 mL) to give 21a-3 (30 g) as a white solid.
Reference: [1] Patent: EP1553074, 2005, A1, . Location in patent: Page/Page column 47
[2] Patent: US9139613, 2015, B2, . Location in patent: Page/Page column 69
  • 2
  • [ 54463-32-0 ]
  • [ 54722-74-6 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 7, p. 1435 - 1446
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[ 54722-74-6 ]

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1,2-Oxazinane

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