Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
34101-86-5 / 4-[2-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene
Basic Information
CAS
34101-86-5
Multi CAS
No
Molecular Formula
C18H22
Molecular Weight
238.400000
Exact Mass
238.172151
InChI
InChI=1S/C18H22/c1-13-5-7-17(11-15(13)3)9-10-18-8-6-14(2)16(4)12-18/h5-8,11-12H,9-10H2,1-4H3
InChIKey
MOPBWASVAUDDTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
Molar refractivity
79.24
TPSA
0.0000
LogP / Solubility
WLOGP
4.71
MLOGP
4.15
XLogP3
5.6
Consensus LogP
4.82
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-0.83
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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1,4-Dimethylnaphthalene
- CAS RN: 571-58-4
- Product Code: ICTD1006
- Purity/Analytical method: >96.0%(GC)
