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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
51-03-6 / 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole
Basic Information
CAS
51-03-6
Multi CAS
Yes
Molecular Formula
C19H30O5
Molecular Weight
338.400000
Exact Mass
338.209324
InChI
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKey
FIPWRIJSWJWJAI-UHFFFAOYSA-N
Physical Properties
Boiling Point
356 °F at 1 mmHg (NTP, 1992)
180 °C at 1 mm Hg /Technical/
at 0.13kPa: 180 °C
356 ° at 1 mmHg
Density
1.04 to 1.07 at 68 °F (NTP, 1992)
1.06 at 20 °C
Relative density (water = 1): 1.1
1.04-1.07
Physical Description
Piperonyl butoxide is a pale yellow to light brown liquid with a mild odor and a faint bitter taste. (NTP, 1992)
Liquid
Pale yellow to light brown liquid with a mild odor; [CAMEO]
OILY YELLOW-TO-BROWN LIQUID.
Pale yellow to light brown liquid with a mild odor and a faint bitter taste.
Appearance
Colorless liquid
Pale yellowish liquid
Light brown liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
13
H-bond acceptors
5
Molar refractivity
92.76
TPSA
46.15
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
3.7
Consensus LogP
3.57
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
