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[ CAS No. 20031-21-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20031-21-4
Chemical Structure| 20031-21-4
Structure of 20031-21-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20031-21-4 ]

CAS No. :20031-21-4 MDL No. :MFCD00063295
Formula : C8H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :JAUQZVBVVJJRKM-XZBKPIIZSA-N
M.W : 190.19 Pubchem ID :88338
Synonyms :
Monoacetone-D-xylose;1,2-O-Isopropylidene-alpha-D-xylofuranose

Calculated chemistry of [ 20031-21-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.96
TPSA : 68.15 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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : -0.78
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 38.4 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 52.8 mg/ml ; 0.277 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.42
Solubility : 499.0 mg/ml ; 2.62 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.06

Safety of [ 20031-21-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20031-21-4 ]

* 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 [ 20031-21-4 ]
  • Downstream synthetic route of [ 20031-21-4 ]

[ 20031-21-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20031-21-4 ]
  • [ 22423-26-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1994, # 10, p. 1255 - 1256
[2] Journal of the Chemical Society, Chemical Communications, 1994, # 10, p. 1255 - 1256
  • 2
  • [ 20031-21-4 ]
  • [ 122567-97-9 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 12, p. 1784 - 1790
[2] Russian Journal of Organic Chemistry, 1996, vol. 32, # 12, p. 1784 - 1790
[3] Russian Journal of Organic Chemistry, 1996, vol. 32, # 12, p. 1784 - 1790
[4] Russian Journal of Organic Chemistry, 1996, vol. 32, # 12, p. 1784 - 1790
[5] Russian Journal of Organic Chemistry, 1996, vol. 32, # 12, p. 1784 - 1790
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