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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
403519-64-2 / 2,2-bis(3-methylbutyl)propane-1,3-diol
Basic Information
CAS
403519-64-2
Multi CAS
No
Molecular Formula
C13H28O2
Molecular Weight
216.360000
Exact Mass
216.208930
InChI
InChI=1S/C13H28O2/c1-11(2)5-7-13(9-14,10-15)8-6-12(3)4/h11-12,14-15H,5-10H2,1-4H3
InChIKey
CRJRLBBFSRNKLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.75
TPSA
40.46
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
