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: 100g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
15181-11-0 / 1,3-ditert-butyl-5-methylbenzene
Basic Information
CAS
15181-11-0
Multi CAS
No
Molecular Formula
C15H24
Molecular Weight
204.350000
Exact Mass
204.187801
SMILES
CC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
InChIKey
WIXDSJRJFDWTNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
Molar refractivity
68.58
TPSA
0.0000
LogP / Solubility
WLOGP
4.59
MLOGP
4.04
XLogP3
5.6
Consensus LogP
4.74
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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Diisopropylbenzene (mixture of isomers)
- CAS RN: 25321-09-9
- Product Code: ICTD0929
- Purity/Analytical method: >97.0%(GC)
