CAS RN: 75039-60-0
5-(DIMETHYLAMINOMETHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS75039-60-0
- Purity/Analytical Methods: >99.0%
75039-60-0 / 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Basic Information
CAS
75039-60-0
Multi CAS
No
Molecular Formula
C9H13NO4
Molecular Weight
199.200000
Exact Mass
199.084458
InChI
InChI=1S/C9H13NO4/c1-9(2)13-7(11)6(5-10(3)4)8(12)14-9/h5H,1-4H3
InChIKey
YKMXFLMJEHHKMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
48.03
TPSA
55.84
LogP / Solubility
WLOGP
0.27
MLOGP
0.24
XLogP3
1
Consensus LogP
0.5
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
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)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 75051-55-7 Carbamic acid, [2-(aminooxy)ethyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/75051-55-7.gif)
