Home Cart 0 Sign in  

[ CAS No. 135679-88-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135679-88-8
Chemical Structure| 135679-88-8
Structure of 135679-88-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 135679-88-8 ]

Related Doc. of [ 135679-88-8 ]

Alternatived Products of [ 135679-88-8 ]

Product Details of [ 135679-88-8 ]

CAS No. :135679-88-8 MDL No. :MFCD16621072
Formula : C21H37N9O5 Boiling Point : -
Linear Structure Formula :- InChI Key :BYWJFRMLHFQWSR-AJNGGQMLSA-N
M.W : 495.58 Pubchem ID :11605666
Synonyms :

Calculated chemistry of [ 135679-88-8 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 16
Num. H-bond acceptors : 7.0
Num. H-bond donors : 7.0
Molar Refractivity : 133.57
TPSA : 229.83 Ų

Pharmacokinetics

GI absorption : Low
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) : -11.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : -3.0
Log Po/w (WLOGP) : -4.1
Log Po/w (MLOGP) : -2.58
Log Po/w (SILICOS-IT) : -2.22
Consensus Log Po/w : -2.15

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.03
Solubility : 535.0 mg/ml ; 1.08 mol/l
Class : Highly soluble
Log S (Ali) : -1.26
Solubility : 27.0 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 34.6 mg/ml ; 0.0698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.57

Safety of [ 135679-88-8 ]

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 [ 135679-88-8 ]

* 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.

  • Downstream synthetic route of [ 135679-88-8 ]

[ 135679-88-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
  • [ 135679-88-8 ]
YieldReaction ConditionsOperation in experiment
48.43% Stage #1: C18H15NO10S2(2-)*2Na(1+) With sodium hydrogencarbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; ethyl cyanoglyoxylate-2-oxime In water; acetonitrile at 20℃; for 0.416667h; Stage #2: With sodium hydroxide In water for 0.0833333h; Stage #3: C17H13NO10S2(2-)*2Na(1+); C20H17NO10S2(2-)*2Na(1+); C21H22N4O10S2(2-)*2Na(1+) Further stages;
Same Skeleton Products
Historical Records