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CAS 320347-97-5 2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester molecular structure lightbox
CAS RN: 320347-97-5

2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester

  • Product code: SSC-137500
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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 320347-97-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

320347-97-5 / 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

Standard CAS: 320347-97-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
320347-97-5
Multi CAS
Yes
Molecular Formula
C17H19NO3S2
Molecular Weight
349.500000
Exact Mass
349.080636
InChI
InChI=1S/C17H19NO3S2/c19-16(21-13-11-18-7-5-12(13)6-8-18)17(20,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,20H,5-8,11H2/t13-/m0/s1
InChIKey
GYDFTKNRHZMENP-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.68
TPSA
49.77

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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