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CAS 630049-57-9 1-[[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 630049-57-9

1-[[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID

  • Product code: SSC-172480
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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 630049-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

630049-57-9 / 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

Standard CAS: 630049-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
630049-57-9
Multi CAS
No
Molecular Formula
C13F3H14NO4S
Molecular Weight
337.320000
Exact Mass
337.059564
InChI
InChI=1S/C13H14F3NO4S/c14-13(15,16)10-2-1-3-11(8-10)22(20,21)17-6-4-9(5-7-17)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKey
CZKISWJELFZXCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.56
TPSA
74.68

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-3.22

Drug-likeness / Medicinal Chemistry

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

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