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[ CAS No. 66211-46-9 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 66211-46-9
Chemical Structure| 66211-46-9
Structure of 66211-46-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66211-46-9 ]

CAS No. :66211-46-9 MDL No. :MFCD00798261
Formula : C3H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KQIGMPWTAHJUMN-GSVOUGTGSA-N
M.W : 91.11 Pubchem ID :6994409
Synonyms :

Calculated chemistry of [ 66211-46-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 21.57
TPSA : 66.48 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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.43
Log Po/w (XLOGP3) : -2.02
Log Po/w (WLOGP) : -1.7
Log Po/w (MLOGP) : -1.51
Log Po/w (SILICOS-IT) : -1.2
Consensus Log Po/w : -1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.0
Solubility : 911.0 mg/ml ; 9.99 mol/l
Class : Highly soluble
Log S (Ali) : 1.15
Solubility : 1280.0 mg/ml ; 14.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.87
Solubility : 669.0 mg/ml ; 7.35 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 66211-46-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66211-46-9 ]

* 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 [ 66211-46-9 ]
  • Downstream synthetic route of [ 66211-46-9 ]

[ 66211-46-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 616-30-8 ]
  • [ 61278-21-5 ]
  • [ 66211-46-9 ]
Reference: [1] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 59
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2010, vol. 48, # 6, p. 1324 - 1331
  • 2
  • [ 131321-84-1 ]
  • [ 66211-46-9 ]
Reference: [1] Tetrahedron: Asymmetry, 1990, vol. 1, # 4, p. 219 - 220
  • 3
  • [ 910655-43-5 ]
  • [ 66211-46-9 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 37, p. 8844 - 8849
  • 4
  • [ 616-30-8 ]
  • [ 61278-21-5 ]
  • [ 66211-46-9 ]
Reference: [1] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 59
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2010, vol. 48, # 6, p. 1324 - 1331
  • 5
  • [ 60456-23-7 ]
  • [ 66211-46-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 22, p. 3707 - 3716
[2] Tetrahedron Letters, 1995, vol. 36, # 47, p. 8617 - 8620
  • 6
  • [ 22195-47-7 ]
  • [ 66211-46-9 ]
Reference: [1] Tetrahedron: Asymmetry, 1995, vol. 6, # 5, p. 1181 - 1190
[2] Tetrahedron: Asymmetry, 1995, vol. 6, # 5, p. 1181 - 1190
  • 7
  • [ 122697-84-1 ]
  • [ 66211-46-9 ]
Reference: [1] Chemische Berichte, 1989, vol. 122, p. 2365 - 2376
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