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 |
15359-96-3 / 1-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
Basic Information
CAS
15359-96-3
Multi CAS
No
Molecular Formula
C11H16O
Molecular Weight
164.240000
Exact Mass
164.120115
SMILES
CC1=CC=CC=C1OC(C)(C)C
InChI
InChI=1S/C11H16O/c1-9-7-5-6-8-10(9)12-11(2,3)4/h5-8H,1-4H3
InChIKey
LSDMDIYCJNRNBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
51.56
TPSA
9.23
LogP / Solubility
WLOGP
3.17
MLOGP
2.79
XLogP3
3.7
Consensus LogP
3.22
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
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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2,5-di(3-pyridyl)-1,3,4-thiadiazole
- CAS RN: 15362-52-4
- Product Code: starshine_CAS15362-52-4
- Purity/Analytical method: >99.0%
