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[ CAS No. 618-65-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 618-65-5
Chemical Structure| 618-65-5
Structure of 618-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 618-65-5 ]

CAS No. :618-65-5 MDL No. :MFCD00006589
Formula : C13H16O7 Boiling Point : -
Linear Structure Formula :- InChI Key :BGOFCVIGEYGEOF-UJPOAAIJSA-N
M.W : 284.26 Pubchem ID :101799
Synonyms :

Calculated chemistry of [ 618-65-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 65.97
TPSA : 116.45 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) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.25
Log Po/w (XLOGP3) : -1.09
Log Po/w (WLOGP) : -1.32
Log Po/w (MLOGP) : -1.57
Log Po/w (SILICOS-IT) : -0.55
Consensus Log Po/w : -0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 38.0 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 38.7 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.16
Solubility : 195.0 mg/ml ; 0.687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.17

Safety of [ 618-65-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 618-65-5 ]

* 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 [ 618-65-5 ]

[ 618-65-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 112289-85-7 ]
  • [ 618-65-5 ]
Reference: [1] Carbohydrate Research, 1987, vol. 162, p. 117 - 126
  • 2
  • [ 14581-83-0 ]
  • [ 618-65-5 ]
Reference: [1] Russian Journal of General Chemistry, 2001, vol. 71, # 11, p. 1811 - 1814
[2] Yakugaku Zasshi, 1958, vol. 78, p. 939,940[3] Chem.Abstr., 1958, p. 20010
[4] Journal of the Chemical Society, 1930, p. 2729,2732
[5] Justus Liebigs Annalen der Chemie, 1972, vol. 757, p. 79 - 86
  • 3
  • [ 14218-11-2 ]
  • [ 618-65-5 ]
Reference: [1] Carbohydrate Research, 1987, vol. 162, p. 117 - 126
  • 4
  • [ 572-09-8 ]
  • [ 618-65-5 ]
Reference: [1] Russian Journal of General Chemistry, 2001, vol. 71, # 11, p. 1811 - 1814
[2] Journal of the Chemical Society, 1930, p. 2729,2732
[3] Yakugaku Zasshi, 1958, vol. 78, p. 939,940[4] Chem.Abstr., 1958, p. 20010
  • 5
  • [ 90-02-8 ]
  • [ 618-65-5 ]
Reference: [1] Journal of the Chemical Society, 1930, p. 2729,2732
[2] Yakugaku Zasshi, 1958, vol. 78, p. 939,940[3] Chem.Abstr., 1958, p. 20010
  • 6
  • [ 53765-89-2 ]
  • [ 90-02-8 ]
  • [ 618-65-5 ]
Reference: [1] American Chemical Journal, 1879, vol. 1, p. 306
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