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: 25ml
- 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 |
|---|---|---|---|---|
| 25ml | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
40458-98-8 / 2,7-di(propan-2-yl)naphthalene
Basic Information
CAS
40458-98-8
Multi CAS
Yes
Molecular Formula
C16H20
Molecular Weight
212.330000
Exact Mass
212.156501
InChI
InChI=1S/C16H20/c1-11(2)14-7-5-13-6-8-15(12(3)4)10-16(13)9-14/h5-12H,1-4H3
InChIKey
YGDMAJYAQCDTNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
2
Molar refractivity
72.13
TPSA
0.0000
LogP / Solubility
WLOGP
5.09
MLOGP
4.48
XLogP3
5.8
Consensus LogP
5.12
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-0.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
