Home Cart 0 Sign in  

[ CAS No. 97-30-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97-30-3
Chemical Structure| 97-30-3
Structure of 97-30-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 97-30-3 ]

Related Doc. of [ 97-30-3 ]

Alternatived Products of [ 97-30-3 ]

Product Details of [ 97-30-3 ]

CAS No. :97-30-3 MDL No. :MFCD00064086
Formula : C7H14O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HOVAGTYPODGVJG-ZFYZTMLRSA-N
M.W : 194.18 Pubchem ID :64947
Synonyms :

Calculated chemistry of [ 97-30-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 40.47
TPSA : 99.38 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -2.65
Log Po/w (WLOGP) : -2.57
Log Po/w (MLOGP) : -2.4
Log Po/w (SILICOS-IT) : -1.85
Consensus Log Po/w : -1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.76
Solubility : 1110.0 mg/ml ; 5.72 mol/l
Class : Highly soluble
Log S (Ali) : 1.11
Solubility : 2510.0 mg/ml ; 12.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.91
Solubility : 15700.0 mg/ml ; 80.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.3

Safety of [ 97-30-3 ]

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 [ 97-30-3 ]

* 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 [ 97-30-3 ]
  • Downstream synthetic route of [ 97-30-3 ]

[ 97-30-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 97-30-3 ]
  • [ 32449-92-6 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1951, p. 970
[2] Helvetica Chimica Acta, 1949, vol. 32, p. 2165,2168
[3] Patent: US2683150, 1950, ,
  • 2
  • [ 97-30-3 ]
  • [ 81058-27-7 ]
  • [ 3282-30-2 ]
Reference: [1] Patent: US2016/2276, 2016, A1,
  • 3
  • [ 97-30-3 ]
  • [ 13096-62-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 7, p. 2136 - 2144
[2] Synthetic Communications, 2015, vol. 45, # 12, p. 1457 - 1470
[3] Organic Letters, 2016, vol. 18, # 18, p. 4488 - 4490
[4] Chemistry - A European Journal, 2016, vol. 22, # 44, p. 15913 - 15920
[5] Journal of Carbohydrate Chemistry, 2016, vol. 35, # 8-9, p. 445 - 454
  • 4
  • [ 97-30-3 ]
  • [ 13096-62-3 ]
Reference: [1] Patent: WO2014/107803, 2014, A1,
Same Skeleton Products
Historical Records