CAS RN: 646-01-5
3-(Methylthio)propionic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-174311
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: 100g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
646-01-5 / 3-methylsulfanylpropanoic acid
Basic Information
CAS
646-01-5
Multi CAS
Yes
Molecular Formula
C4H8O2S
Molecular Weight
120.170000
Exact Mass
120.024501
InChI
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
CAOMCZAIALVUPA-UHFFFAOYSA-N
Physical Properties
Boiling Point
244.00 to 247.00 °C. @ 760.00 mm Hg
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.63
TPSA
37.3
LogP / Solubility
WLOGP
0.82
MLOGP
0.72
XLogP3
0.4
Consensus LogP
0.65
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
