CAS RN: 7651-50-5
2-isopropyl-5,5-dimethyl-1,3-dioxane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7651-50-5
- Purity/Analytical Methods: >99.0%
7651-50-5 / 5,5-dimethyl-2-propan-2-yl-1,3-dioxane
Basic Information
CAS
7651-50-5
Multi CAS
Yes
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3
InChIKey
AWSZUOKHFRWQFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.31
TPSA
18.46
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2.4
Consensus LogP
2.08
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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4-HYDROXY-PHENANTHRENE
- CAS RN: 7651-86-7
- Product Code: starshine_CAS7651-86-7
- Purity/Analytical method: >99.0%
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