CAS RN: 27215-22-1
Benzyl 2-Ethylhexyl Phthalate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTB2714
- Purity/Analytical Methods: >95.0%(GC)
27215-22-1 / 1-O-(6-methylheptyl) 2-O-(4-methylphenyl) benzene-1,2-dicarboxylate
Basic Information
CAS
27215-22-1
Multi CAS
Yes
Molecular Formula
C23H28O4
Molecular Weight
368.500000
Exact Mass
368.198759
InChI
InChI=1S/C23H28O4/c1-17(2)9-5-4-8-16-26-22(24)20-10-6-7-11-21(20)23(25)27-19-14-12-18(3)13-15-19/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3
InChIKey
OJTKBTGQAKWTED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
106.17
TPSA
52.6
LogP / Solubility
WLOGP
5.59
MLOGP
4.94
XLogP3
6.7
Consensus LogP
5.74
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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