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CAS 796079-89-5 1-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLSULFONYL)PIPERIDINE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 796079-89-5

1-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLSULFONYL)PIPERIDINE-4-CARBOXYLIC ACID

  • Product code: SSC-188734
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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 796079-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

796079-89-5 / 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid

Standard CAS: 796079-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796079-89-5
Multi CAS
No
Molecular Formula
C16H21NO4S
Molecular Weight
323.400000
Exact Mass
323.119129
InChI
InChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)
InChIKey
ITCFXJKCRFRSOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.2
TPSA
74.68

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.5
Consensus LogP
2.12
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-3.24

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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