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 | Beijing | Inquiry |
53305-12-7 / methyl 2-(4-chlorosulfonylphenyl)acetate
Basic Information
CAS
53305-12-7
Multi CAS
No
Molecular Formula
C9H9CLO4S
Molecular Weight
248.680000
Exact Mass
247.991008
InChI
InChI=1S/C9H9ClO4S/c1-14-9(11)6-7-2-4-8(5-3-7)15(10,12)13/h2-5H,6H2,1H3
InChIKey
MFNAEDWMLRNDKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.2
TPSA
60.44
LogP / Solubility
WLOGP
1.33
MLOGP
1.18
XLogP3
2.4
Consensus LogP
1.64
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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1-CHLORO-N,N-DIMETHYL-2-PROPYLAMINE
- CAS RN: 53309-35-6
- Product Code: starshine_CAS53309-35-6
- Purity/Analytical method: >99.0%
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