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CAS 116834-64-1 4-[(8-QUINOLINYLSULFONYL)AMINO]BENZOIC ACID molecular structure lightbox
CAS RN: 116834-64-1

4-[(8-QUINOLINYLSULFONYL)AMINO]BENZOIC ACID

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Batchno.20250709 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116834-64-1
  • Purity/Analytical Methods: >99.0%
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116834-64-1 / 4-(quinolin-8-ylsulfonylamino)benzoic acid

4-(quinoline-8-sulfonamido)benzoic acid | DTXSID10354581 | RefChem:289446

Standard CAS: 116834-64-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116834-64-1
Multi CAS
No
Molecular Formula
C16H12N2O4S
Molecular Weight
328.300000
Exact Mass
328.051778
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)N=CC=C2
InChI
InChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H,(H,19,20)
InChIKey
NBQVTLMGAPBCJA-UHFFFAOYSA-N
Synonyms
4-(quinoline-8-sulfonamido)benzoic acid DTXSID10354581 RefChem:289446 DTXCID80305641 4-[(8-quinolinylsulfonyl)amino]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.95
TPSA
96.36

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
1.3
Consensus LogP
2.15
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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