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CAS 438220-53-2 2-AMINO-4-(3,4-DIMETHYL-PHENYL)-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 438220-53-2

2-AMINO-4-(3,4-DIMETHYL-PHENYL)-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-151895
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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 438220-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

438220-53-2 / ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate

Standard CAS: 438220-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
438220-53-2
Multi CAS
Yes
Molecular Formula
C16H19NO2S
Molecular Weight
289.400000
Exact Mass
289.113650
InChI
InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(11(4)20-15(14)17)12-7-6-9(2)10(3)8-12/h6-8H,5,17H2,1-4H3
InChIKey
SVZJECUEJBBHNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.33
TPSA
52.32

LogP / Solubility

WLOGP
4.1
MLOGP
3.62
XLogP3
4.8
Consensus LogP
4.17
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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