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CAS 328032-91-3 3-(AZEPANE-1-SULFONYL)-4-CHLORO-BENZOIC ACID molecular structure lightbox
CAS RN: 328032-91-3

3-(AZEPANE-1-SULFONYL)-4-CHLORO-BENZOIC ACID

  • Product code: SSC-138522
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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: ＞97%
  • 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 328032-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

328032-91-3 / 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid

Standard CAS: 328032-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
328032-91-3
Multi CAS
No
Molecular Formula
C13H16CLNO4S
Molecular Weight
317.790000
Exact Mass
317.048857
InChI
InChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
BXTRTBOJIIUKFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.64
TPSA
74.68

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

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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