CAS RN: 852026-79-0
1-(4-Bromo-3-methylphenylsulfonyl)pyrrolidine
- Product code: SSC-193438
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
852026-79-0 / 1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
Basic Information
CAS
852026-79-0
Multi CAS
No
Molecular Formula
BC11H14O2RnS
Molecular Weight
304.210000
Exact Mass
302.992860
InChI
InChI=1S/C11H14BrNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKey
NHHZGIJTXHOEGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
66.87
TPSA
37.38
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 852042-07-0 (-)-6,6′-{[(1S,3S)-1,3-Dimethyl-1,3-propanediyl]bis(oxy)}bis[4,8-bis(t-butyl)-2,10-dimethoxy-bibenzo[d,f][1,3,2]dioxaphosphepin],min.95%(S,S)-Chiraphite molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852042-07-0.gif)
