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 |
1234576-84-1 / (3R)-3-methylsulfonylpyrrolidine
Basic Information
CAS
1234576-84-1
Multi CAS
No
Molecular Formula
C5H11NO2S
Molecular Weight
149.210000
Exact Mass
149.051050
SMILES
CS(=O)(=O)[C@@H]1CCNC1
InChI
InChI=1S/C5H11NO2S/c1-9(7,8)5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m1/s1
InChIKey
XCEGFNRUBBVHJT-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.12
TPSA
46.17
LogP / Solubility
WLOGP
-0.61
MLOGP
-0.54
XLogP3
-0.6
Consensus LogP
-0.58
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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