Home Cart 0 Sign in  

[ CAS No. 31127-85-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31127-85-2
Chemical Structure| 31127-85-2
Structure of 31127-85-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 31127-85-2 ]

Related Doc. of [ 31127-85-2 ]

Alternatived Products of [ 31127-85-2 ]

Product Details of [ 31127-85-2 ]

CAS No. :31127-85-2 MDL No. :MFCD22201545
Formula : C12H22O8 Boiling Point : -
Linear Structure Formula :- InChI Key :LGEVPLDBBPWJIC-UHFFFAOYSA-N
M.W : 294.30 Pubchem ID :11637909
Synonyms :

Calculated chemistry of [ 31127-85-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 15
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.68
TPSA : 111.52 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) : -9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : -1.37
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.19
Solubility : 454.0 mg/ml ; 1.54 mol/l
Class : Highly soluble
Log S (Ali) : -0.47
Solubility : 99.4 mg/ml ; 0.338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.63
Solubility : 6.9 mg/ml ; 0.0234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 31127-85-2 ]

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 [ 31127-85-2 ]

* 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 [ 31127-85-2 ]
  • Downstream synthetic route of [ 31127-85-2 ]

[ 31127-85-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 112-27-6 ]
  • [ 31127-85-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2443 - 2450
  • 2
  • [ 57741-46-5 ]
  • [ 31127-85-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2443 - 2450
[2] Farmaco, Edizione Scientifica, 1973, vol. 28, # 11, p. 912 - 924
  • 3
  • [ 31127-83-0 ]
  • [ 31127-85-2 ]
Reference: [1] Farmaco, Edizione Scientifica, 1973, vol. 28, # 11, p. 912 - 924
Same Skeleton Products
Historical Records