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[ CAS No. 350595-57-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 350595-57-2
Chemical Structure| 350595-57-2
Structure of 350595-57-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 350595-57-2 ]

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Product Citations

Product Details of [ 350595-57-2 ]

CAS No. :350595-57-2 MDL No. :MFCD03840369
Formula : C5H11NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SFWWGMKXCYLZEG-YFKPBYRVSA-N
M.W : 101.15 Pubchem ID :12012220
Synonyms :

Calculated chemistry of [ 350595-57-2 ]      Expand+

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 : 31.84
TPSA : 21.26 ?2

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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 42.3 mg/ml ; 0.418 mol/l
Class : Very soluble
Log S (Ali) : 0.15
Solubility : 142.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.86
Solubility : 13.9 mg/ml ; 0.138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 350595-57-2 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2734
Hazard Statements:H314-H226 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 350595-57-2 ]

* 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 [ 350595-57-2 ]

[ 350595-57-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 350595-57-2 ]
  • [ 1260088-72-9 ]
  • [ 1260088-73-0 ]
YieldReaction ConditionsOperation in experiment
95% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; Step 4-Synthesis of q: To a cool (0 C.) solution of <strong>[1260088-72-9]2,4-dichloro-7,7-dimethyl-5,7-dihydrofuro[3,4-d]pyrimidine</strong> (p) (2.53 g, 11.5 mmol), DIPEA (4.8 mL, 28 mmol) and DMF (15 mL) was added (3S)-3-methylmorpholine (1.42 g, 14 mmol), the solution was allowed to warm slowly over 15 h. The solution was poured into sat. NH4Cl (100 mL) and extracted with ether (3×50 mL). The combined org. phases were washed with brine (1×25 mL), dried (MgSO4), filtered, and concentrated to afford 3.18 g (95%) of (S)-2-chloro-7,7-dimethyl-4-(3-methylmorpholino)-5,7-dihydrofuro[3,4-d]pyrimidine (q) as a colorless solid: 1H NMR (400 MHz, CDCl3) delta 5.10 (d, J=11.3 Hz, 1H), 5.05 (d, J=11.3 Hz, 1H), 4.11 (s, 1H), 3.85-4.00 (m, 2H), 3.84-3.66 (m, 2H), 3.55 (ddd, J=11.9, 11.9, 2.8 Hz, 1H), 3.39 (ddd, J=13.0, 13.0, 3.2 Hz, 1H), 1.47 (s, 3H), 1.46 (s, 3H), 1.36 (d, J=6.8 Hz, 3H); LC-MS: m/z=+284 (M+H)+.
  • 2
  • [ 350595-57-2 ]
  • [ 2106-50-5 ]
  • C11H13ClN2O3 [ No CAS ]
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