CAS RN: 83237-49-4
5-(1-Carboxyethyl)-2-(phenylthio)phenylacetic acid
- Product code: SSC-191122
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
83237-49-4 / 2-[3-(carboxymethyl)-4-phenylsulfanylphenyl]propanoic acid
Basic Information
CAS
83237-49-4
Multi CAS
Yes
Molecular Formula
C17H16O4S
Molecular Weight
316.400000
Exact Mass
316.076930
InChI
InChI=1S/C17H16O4S/c1-11(17(20)21)12-7-8-15(13(9-12)10-16(18)19)22-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,18,19)(H,20,21)
InChIKey
HCKQCCUGCHJSOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.4
TPSA
74.6
LogP / Solubility
WLOGP
3.65
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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