CAS RN: 111828-49-0
S,S-N,N,N’,N’,2,2-hexaMethyl-1,3-Dioxolane-4,5-dicarboxaMide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS111828-49-0
- Purity/Analytical Methods: >99.0%
111828-49-0 / 4-N,4-N,5-N,5-N,2,2-hexamethyl-1,3-dioxolane-4,5-dicarboxamide
N,N,N',N',2,2-hexamethyl-1,3-dioxolane-4,5-dicarboxamide | SMR000140124 | MLS000532686
Basic Information
CAS
111828-49-0
Multi CAS
Yes
Molecular Formula
C11H20N2O4
Molecular Weight
244.290000
Exact Mass
244.142307
SMILES
CC1(OC(C(O1)C(=O)N(C)C)C(=O)N(C)C)C
InChI
InChI=1S/C11H20N2O4/c1-11(2)16-7(9(14)12(3)4)8(17-11)10(15)13(5)6/h7-8H,1-6H3
InChIKey
VCLVBIPTRZNCGF-UHFFFAOYSA-N
Synonyms
N,N,N',N',2,2-hexamethyl-1,3-dioxolane-4,5-dicarboxamide
SMR000140124
MLS000532686
S,S-N,N,N',N',2,2-hexaMethyl-1,3-Dioxolane-4,5-dicarboxaMide
(4S,5S)-N,N,N',N'-2,2-Hexamethyl-1,3-dioxolane-4,5-dicarboxamide
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.21
TPSA
59.08
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.27
XLogP3
-0.5
Consensus LogP
-0.36
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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