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CAS 1956366-84-9 6-(methylsulfonyl)quinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 1956366-84-9

6-(methylsulfonyl)quinoline-3-carboxylic acid

  • Product code: SSC-092465
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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: 0.25g
  • 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 1956366-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1956366-84-9 / 6-methylsulfonylquinoline-3-carboxylic acid

Standard CAS: 1956366-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956366-84-9
Multi CAS
No
Molecular Formula
C11H9NO4S
Molecular Weight
251.260000
Exact Mass
251.025229
SMILES
CS(=O)(=O)C1=CC2=CC(=CN=C2C=C1)C(=O)O
InChI
InChI=1S/C11H9NO4S/c1-17(15,16)9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
JZAQMAULCXPATI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.81
TPSA
84.33

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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