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: 100ml
- 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 |
|---|---|---|---|---|
| 100ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
538-68-1 / pentylbenzene
Basic Information
CAS
538-68-1
Multi CAS
Yes
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
InChI
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKey
PWATWSYOIIXYMA-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid; [Merck Index] Clear colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
Molar refractivity
49.67
TPSA
0.0000
LogP / Solubility
WLOGP
3.42
MLOGP
3
XLogP3
5
Consensus LogP
3.81
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 127833-53-8 1-[4-(2-Phenylethyl)benzyl]naphthalene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p1181-jpgcontextbwfzdgvyfhjvb3r8mjg4ndr8aw1hz2uvanblz3xozdivaduylzg5mze5nzy1ndqyodyvudexodeuanbnfdjhzgi4yzdhmthjntm2mgzjmmy2n2eyzjjizdcynty5mtfjmthingqzm2uxnja5mgnjzdbjy2y5nzy1ogqxzgq.jpeg)
