![CAS 286472-02-4 2-[(2-CARBOXYETHYL)SULFANYL]NICOTINIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/286472-02-4.png)
CAS RN: 286472-02-4
2-[(2-CARBOXYETHYL)SULFANYL]NICOTINIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS286472-02-4
- Purity/Analytical Methods: >99.0%
286472-02-4 / 2-(2-carboxyethylsulfanyl)pyridine-3-carboxylic acid
Basic Information
CAS
286472-02-4
Multi CAS
No
Molecular Formula
C9H9NO4S
Molecular Weight
227.240000
Exact Mass
227.025229
SMILES
C1=CC(=C(N=C1)SCCC(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO4S/c11-7(12)3-5-15-8-6(9(13)14)2-1-4-10-8/h1-2,4H,3,5H2,(H,11,12)(H,13,14)
InChIKey
BECQKEAJAOJORW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.17
TPSA
87.49
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
0.7
Consensus LogP
1.08
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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