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: ≥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 |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
99-62-7 / 1,3-di(propan-2-yl)benzene
Basic Information
CAS
99-62-7
Multi CAS
Yes
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
InChI
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
InChIKey
UNEATYXSUBPPKP-UHFFFAOYSA-N
Physical Properties
Melting Point
-61 °C
-63.7 °C
Boiling Point
203.2 °C @ 760 MM HG
Density
0.8559 @ 20 °C/4 °C
Physical Description
Liquid
Colorless liquid; [HSDB]
Appearance
COLORLESS LIQ
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
Molar refractivity
54.62
TPSA
0.0000
LogP / Solubility
WLOGP
3.93
MLOGP
3.46
XLogP3
4.8
Consensus LogP
4.06
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-0.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
