![CAS 4265-58-1 2,2′-[propane-2,2-diylbis(thio)]diacetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4265-58-1.gif)
CAS RN: 4265-58-1
2,2′-[propane-2,2-diylbis(thio)]diacetic acid
- Product code: SSC-150954
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 | Shanghai | Inquiry |
4265-58-1 / 2-[2-(carboxymethylsulfanyl)propan-2-ylsulfanyl]acetic acid
Basic Information
CAS
4265-58-1
Multi CAS
No
Molecular Formula
C7H12O4S2
Molecular Weight
224.300000
Exact Mass
224.017701
InChI
InChI=1S/C7H12O4S2/c1-7(2,12-3-5(8)9)13-4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
CAYIJDHBFNCNOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.27
TPSA
74.6
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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Propanoic acid, 3,3′-[(1-methylethylidene)bis(thio)]bis-
- CAS RN: 4265-59-2
- Product Code: SSC-150955
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