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CAS 74470-23-8 2-(METHYLTHIO)NICOTINIC ACID molecular structure lightbox
CAS RN: 74470-23-8

2-(METHYLTHIO)NICOTINIC ACID

  • Product code: SSC-183931
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 74470-23-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

74470-23-8 / 2-methylsulfanylpyridine-3-carboxylic acid

Standard CAS: 74470-23-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74470-23-8
Multi CAS
Yes
Molecular Formula
C7H7NO2S
Molecular Weight
169.200000
Exact Mass
169.019750
InChI
InChI=1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
InChIKey
COPSJQVPEUUOKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.98
TPSA
50.19

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.2
Consensus LogP
1.34
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.69

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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