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CAS 1082293-46-6 {1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}acetic acid molecular structure lightbox
CAS RN: 1082293-46-6

{1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}acetic acid

  • Product code: SSC-009489
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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 1082293-46-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1082293-46-6 / 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetic acid

{1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}acetic acid | 2-(1-Tosylpiperidin-4-yl)acetic acid | MFCD11585609

Standard CAS: 1082293-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082293-46-6
Multi CAS
No
Molecular Formula
C14H19NO4S
Molecular Weight
297.370000
Exact Mass
297.103479
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)CC(=O)O
InChI
InChI=1S/C14H19NO4S/c1-11-2-4-13(5-3-11)20(18,19)15-8-6-12(7-9-15)10-14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKey
YAYAFLZEHPABCA-UHFFFAOYSA-N
Synonyms
{1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}acetic acid 2-(1-Tosylpiperidin-4-yl)acetic acid MFCD11585609 (1-[(4-METHYLPHENYL)SULFONYL]PIPERIDIN-4-YL)ACETIC ACID 2-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]acetic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.91
TPSA
74.68

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-3.21

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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