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CAS 88534-50-3 3-AMINO-5-PHENYL-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 88534-50-3

3-AMINO-5-PHENYL-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-199453
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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: ＞97%
  • 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 88534-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

88534-50-3 / ethyl 3-amino-5-phenylthiophene-2-carboxylate

Standard CAS: 88534-50-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88534-50-3
Multi CAS
Yes
Molecular Formula
C13H13NO2S
Molecular Weight
247.310000
Exact Mass
247.066700
InChI
InChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKey
ALFMTFUIVUKCCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.12
TPSA
52.32

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.7
Consensus LogP
3.22
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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