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CAS 1398054-55-1 6-(tert-Butylsulfonyl)-4-chloro-7-methoxyquinoline molecular structure lightbox
CAS RN: 1398054-55-1

6-(tert-Butylsulfonyl)-4-chloro-7-methoxyquinoline

  • Product code: SSC-050343
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • 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 1398054-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1398054-55-1 / 6-tert-butylsulfonyl-4-chloro-7-methoxyquinoline

Standard CAS: 1398054-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398054-55-1
Multi CAS
No
Molecular Formula
C14H16ClNO3S
Molecular Weight
313.800000
Exact Mass
313.053942
SMILES
CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1OC)Cl
InChI
InChI=1S/C14H16ClNO3S/c1-14(2,3)20(17,18)13-7-9-10(15)5-6-16-11(9)8-12(13)19-4/h5-8H,1-4H3
InChIKey
IVGUOXODJXRQQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
80.24
TPSA
56.26

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3
Consensus LogP
3.18
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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