CAS RN: 68751-57-5
2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol
- Product code: SSC-178430
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
68751-57-5 / [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
Basic Information
CAS
68751-57-5
Multi CAS
No
Molecular Formula
C11H11BRCL2O3
Molecular Weight
342.010000
Exact Mass
339.926860
InChI
InChI=1S/C11H11BrCl2O3/c12-6-11(16-5-8(4-15)17-11)9-2-1-7(13)3-10(9)14/h1-3,8,15H,4-6H2
InChIKey
KWVAKSFLLNZGBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.84
TPSA
38.69
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- CAS RN: 68755-36-2
- Product Code: SSC-178436
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