![CAS 887090-42-8 [(PYRIDIN-3-YLMETHYL)THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3293663.gif)
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 | Hong Kong | Inquiry |
887090-42-8 / 2-(pyridin-3-ylmethylsulfanyl)acetic acid
Basic Information
CAS
887090-42-8
Multi CAS
No
Molecular Formula
C8H9NO2S
Molecular Weight
183.230000
Exact Mass
183.035400
InChI
InChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-2-1-3-9-4-7/h1-4H,5-6H2,(H,10,11)
InChIKey
JDAFISVQDRSMMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.03
TPSA
50.19
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
0.9
Consensus LogP
1.18
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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