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CAS 93447-77-9 ethyl 3-amino-3-(2-thienyl)propanoate(SALTDATA: HCl) molecular structure lightbox
CAS RN: 93447-77-9

ethyl 3-amino-3-(2-thienyl)propanoate(SALTDATA: HCl)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251106 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS93447-77-9
  • Purity/Analytical Methods: >99.0%
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93447-77-9 / ethyl 3-amino-3-thiophen-2-ylpropanoate;hydrochloride

Standard CAS: 93447-77-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93447-77-9
Multi CAS
Yes
Molecular Formula
C9H14CLNO2S
Molecular Weight
235.730000
Exact Mass
235.043378
InChI
InChI=1S/C9H13NO2S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7H,2,6,10H2,1H3
InChIKey
XYBONARLWNRZCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.75
TPSA
52.32

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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