CAS RN: 571-58-4
1,4-Dimethylnaphthalene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD1006
- Purity/Analytical Methods: >96.0%(GC)
571-58-4 / 1,4-dimethylnaphthalene
Basic Information
CAS
571-58-4
Multi CAS
No
Molecular Formula
C12H12
Molecular Weight
156.220000
Exact Mass
156.093900
InChI
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
InChIKey
APQSQLNWAIULLK-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear red liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.17
Molar refractivity
53.42
TPSA
0.0000
LogP / Solubility
WLOGP
3.46
MLOGP
3.04
XLogP3
4.4
Consensus LogP
3.63
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1,4-Dihydronaphthalene
- CAS RN: 612-17-9
- Product Code: ICTD0088
- Purity/Analytical method: >80.0%(GC)
-
-
-
-
-
