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[ CAS No. 89464-63-1 ] {[proInfo.proName]}

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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+
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Chemical Structure| 89464-63-1
Chemical Structure| 89464-63-1
Structure of 89464-63-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89464-63-1 ]

CAS No. :89464-63-1 MDL No. :
Formula : C6H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :BNJOZDZCRHCODO-UHFFFAOYSA-N
M.W : 175.14 Pubchem ID :560326
Synonyms :
Dimethyloxallyl Glycine;Dimethyloxalylglycine;Dimethyloxaloylglycine

Calculated chemistry of [ 89464-63-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.53
TPSA : 81.7 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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -1.55
Log Po/w (MLOGP) : -1.09
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : -0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 74.3 mg/ml ; 0.424 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 17.2 mg/ml ; 0.0983 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.43
Solubility : 64.3 mg/ml ; 0.367 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 89464-63-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 89464-63-1 ]

* 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 [ 89464-63-1 ]
  • Downstream synthetic route of [ 89464-63-1 ]

[ 89464-63-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5781-53-3 ]
  • [ 5680-79-5 ]
  • [ 89464-63-1 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 9, p. 1045 - 1047
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 14, p. 2652 - 2658
[3] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 2315 - 2320[4] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 2348 - 2353
[5] Journal of the American Chemical Society, 2005, vol. 127, # 21, p. 7680 - 7681
[6] Patent: WO2005/87767, 2005, A1, . Location in patent: Page/Page column 25-26
  • 2
  • [ 553-90-2 ]
  • [ 5680-79-5 ]
  • [ 89464-63-1 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine In methanol 1) N-Methoxycarbonylmethyloxamic acid methyl ester N-Methoxycarbonylmethyloxamic acid methyl ester (19.86 g, quantitative) was obtained as an oily product according to the method of E. Menta, et al., (J. Heterocyclic Chem., 1995, 32, 1693), using glycine methyl ester hydrochloride (12.59 g), dimethyl oxalate (23.65 g), triethylamine (14.0 mL) and methanol (110 mL). 1H-NMR(400MHz, CDCl3)δ: 3.79(3H, s), 3.92(3H, s), 4.14(2H, d, J=5.6Hz), 7.55(1H, br). ESI-MSm/z: 176(M+H)+.
Reference: [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 66
  • 3
  • [ 6096-81-7 ]
  • [ 89464-63-1 ]
  • [ 62155-27-5 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 19, p. 6369 - 6374
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