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CAS 438228-39-8 2-AMINO-6-TERT-BUTYL-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 438228-39-8

2-AMINO-6-TERT-BUTYL-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-151903
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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 438228-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

438228-39-8 / ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate

Standard CAS: 438228-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
438228-39-8
Multi CAS
No
Molecular Formula
C15H19NO2S
Molecular Weight
277.400000
Exact Mass
277.113650
InChI
InChI=1S/C15H19NO2S/c1-5-18-14(17)12-10-7-6-9(15(2,3)4)8-11(10)19-13(12)16/h6-8H,5,16H2,1-4H3
InChIKey
UMOCWXQHQHHUTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.89
TPSA
52.32

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
5
Consensus LogP
4.15
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-1.6

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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