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CAS 22361-65-5 2-BROMO-5-(PYRROLIDIN-1-YLSULFONYL)BENZOIC ACID molecular structure lightbox
CAS RN: 22361-65-5

2-BROMO-5-(PYRROLIDIN-1-YLSULFONYL)BENZOIC ACID

  • Product code: SSC-109039
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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: 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 22361-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22361-65-5 / 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid

Standard CAS: 22361-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22361-65-5
Multi CAS
No
Molecular Formula
C11H12BrNO4S
Molecular Weight
334.190000
Exact Mass
332.967040
SMILES
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C11H12BrNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
GUWGMOCPBKTNIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.09
TPSA
74.68

LogP / Solubility

WLOGP
1.93
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-3.39

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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