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CAS 19580-33-7 4-(PYRROLIDINE-1-SULFONYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 19580-33-7

4-(PYRROLIDINE-1-SULFONYL)-BENZOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250606 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS19580-33-7
  • Purity/Analytical Methods: >99.0%
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19580-33-7 / 4-pyrrolidin-1-ylsulfonylbenzoic acid

Standard CAS: 19580-33-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19580-33-7
Multi CAS
No
Molecular Formula
C11H13NO4S
Molecular Weight
255.290000
Exact Mass
255.056529
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKey
LTIXOYIZMIXNIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.39
TPSA
74.68

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

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

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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