CAS RN: 112811-90-2
2-(Benzylthio)nicotinic Acid
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-013122
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
112811-90-2 / 2-benzylsulfanylpyridine-3-carboxylic acid
2-(benzylthio)nicotinic acid | DTXSID30888858 | 3-Pyridinecarboxylic acid, 2-((phenylmethyl)thio)-
Basic Information
CAS
112811-90-2
Multi CAS
Yes
Molecular Formula
C13H11NO2S
Molecular Weight
245.300000
Exact Mass
245.051050
SMILES
C1=CC=C(C=C1)CSC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChIKey
OJNZDGDYAXCHPB-UHFFFAOYSA-N
Synonyms
2-(benzylthio)nicotinic acid
DTXSID30888858
3-Pyridinecarboxylic acid, 2-((phenylmethyl)thio)-
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
2-[benzylthio]nicotinic acid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.2
TPSA
50.19
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
