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CAS 91076-96-9 3-AMINO-5-(4-BROMO-PHENYL)-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 91076-96-9

3-AMINO-5-(4-BROMO-PHENYL)-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-203908
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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 91076-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

91076-96-9 / ethyl 3-amino-5-(4-bromophenyl)thiophene-2-carboxylate

Standard CAS: 91076-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91076-96-9
Multi CAS
No
Molecular Formula
BC13H12O2RnS
Molecular Weight
326.210000
Exact Mass
324.977210
InChI
InChI=1S/C13H12BrNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKey
JKLWLDQXFCTDSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.82
TPSA
52.32

LogP / Solubility

WLOGP
3.94
MLOGP
3.48
XLogP3
4.4
Consensus LogP
3.94
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

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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