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CAS 855715-10-5 1-(4-METHYLPHENYL)-6-OXO-2-THIEN-2-YLPIPERIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 855715-10-5

1-(4-METHYLPHENYL)-6-OXO-2-THIEN-2-YLPIPERIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-194009
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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 855715-10-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

855715-10-5 / 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

Standard CAS: 855715-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
855715-10-5
Multi CAS
No
Molecular Formula
C17H17NO3S
Molecular Weight
315.400000
Exact Mass
315.092915
InChI
InChI=1S/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)
InChIKey
KIQDHOPFZJKODK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.08
TPSA
57.61

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
2.5
Consensus LogP
3.11
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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