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CAS 473438-03-8 ethyl 2-amino-4-(3-chlorophenyl)thiophene-3-carboxylate molecular structure lightbox
CAS RN: 473438-03-8

ethyl 2-amino-4-(3-chlorophenyl)thiophene-3-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS473438-03-8
  • Purity/Analytical Methods: >99.0%
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473438-03-8 / ethyl 2-amino-4-(3-chlorophenyl)thiophene-3-carboxylate

Standard CAS: 473438-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473438-03-8
Multi CAS
No
Molecular Formula
C13H12CLNO2S
Molecular Weight
281.760000
Exact Mass
281.027728
InChI
InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-4-3-5-9(14)6-8/h3-7H,2,15H2,1H3
InChIKey
JKVNKZUYQAXJCA-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
75.13
TPSA
52.32

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
4.3
Consensus LogP
3.84
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-1.72

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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