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CAS 326866-55-1 3-(3,4-DIHYDRO-2H-QUINOLINE-1-SULFONYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 326866-55-1

3-(3,4-DIHYDRO-2H-QUINOLINE-1-SULFONYL)-BENZOIC ACID

  • Product code: SSC-138317
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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: ≥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 326866-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

326866-55-1 / 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic acid

Standard CAS: 326866-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
326866-55-1
Multi CAS
No
Molecular Formula
C16H15NO4S
Molecular Weight
317.400000
Exact Mass
317.072179
InChI
InChI=1S/C16H15NO4S/c18-16(19)13-6-3-8-14(11-13)22(20,21)17-10-4-7-12-5-1-2-9-15(12)17/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19)
InChIKey
QWYQADXOPOXONA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.7
TPSA
74.68

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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