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CAS 538-39-6 1,2-DI(P-TOLYL)ETHANE molecular structure lightbox
CAS RN: 538-39-6

1,2-DI(P-TOLYL)ETHANE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS538-39-6
  • Purity/Analytical Methods: >99.0%
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538-39-6 / 1-methyl-4-[2-(4-methylphenyl)ethyl]benzene

Standard CAS: 538-39-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
538-39-6
Multi CAS
No
Molecular Formula
C16H18
Molecular Weight
210.310000
Exact Mass
210.140851
InChI
InChI=1S/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
XCCQFUHBIRHLQT-UHFFFAOYSA-N

Physical Properties

Physical Description
White to pale brown solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
Molar refractivity
69.77
TPSA
0.0000

LogP / Solubility

WLOGP
4.09
MLOGP
3.6
XLogP3
4.9
Consensus LogP
4.2
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.1

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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