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CAS 311785-51-0 4-FLUORO-3-(PIPERIDINE-1-SULFONYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 311785-51-0

4-FLUORO-3-(PIPERIDINE-1-SULFONYL)-BENZOIC ACID

  • Product code: SSC-136435
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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 311785-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

311785-51-0 / 4-fluoro-3-piperidin-1-ylsulfonylbenzoic acid

Standard CAS: 311785-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
311785-51-0
Multi CAS
No
Molecular Formula
C12FH14NO4S
Molecular Weight
287.310000
Exact Mass
287.062757
InChI
InChI=1S/C12H14FNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
MOVTXEIZLBYCGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.97
TPSA
74.68

LogP / Solubility

WLOGP
1.7
MLOGP
1.51
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-3.27

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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