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: ＞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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
42783-78-8 / 2,2-diethoxyethoxymethylbenzene
Basic Information
CAS
42783-78-8
Multi CAS
No
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
InChI
InChI=1S/C13H20O3/c1-3-15-13(16-4-2)11-14-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKey
VTYTZCJKJNWMGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
63.14
TPSA
27.69
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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METHYL 2-BROMO-2-(2-NITROPHENYL) ACETATE
- CAS RN: 42794-41-2
- Product Code: starshine_CAS42794-41-2
- Purity/Analytical method: >99.0%
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