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: 5g
- 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 |
|---|---|---|---|---|
| 5g | 95%+ | 0 Out of Stock | Shanghai | Inquiry |
20986-22-5 / 2-carboxyethyl(dimethyl)sulfanium bromide
Basic Information
CAS
20986-22-5
Multi CAS
No
Molecular Formula
C5H11BrO2S
Molecular Weight
215.110000
Exact Mass
213.966310
SMILES
C[S+](C)CCC(=O)O.[Br-]
InChI
InChI=1S/C5H10O2S.BrH/c1-8(2)4-3-5(6)7;/h3-4H2,1-2H3;1H
InChIKey
UKHXPHLUQGMQOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.33
TPSA
37.3
LogP / Solubility
WLOGP
-2.66
MLOGP
-2.34
XLogP3
-2.66
Consensus LogP
-2.55
Log S (ESOL)
0.7
Class (ESOL)
Highly soluble
Log S (Ali)
0.59
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.79
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 32279-04-2
- Product Code: SSC-137835
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