![CAS 4552-50-5 (7,7-DIMETHYL-2-OXO-BICYCLO[2.2.1]HEPT-1-YL)-METHANESULFONYL CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4552-50-5.gif)
CAS RN: 4552-50-5
(7,7-DIMETHYL-2-OXO-BICYCLO[2.2.1]HEPT-1-YL)-METHANESULFONYL CHLORIDE
- Product code: SSC-153265
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
4552-50-5 / (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
Basic Information
CAS
4552-50-5
Multi CAS
Yes
Molecular Formula
C10H15CLO3S
Molecular Weight
250.740000
Exact Mass
250.043043
InChI
InChI=1S/C10H15ClO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3
InChIKey
BGABKEVTHIJBIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.2
TPSA
51.21
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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