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CAS 412311-88-7 ethyl 2-(2-aMinothiazol-4-yl)butanoate molecular structure lightbox
CAS RN: 412311-88-7

ethyl 2-(2-aMinothiazol-4-yl)butanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS412311-88-7
  • Purity/Analytical Methods: >99.0%
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412311-88-7 / ethyl 2-(2-amino-1,3-thiazol-4-yl)butanoate

Standard CAS: 412311-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
412311-88-7
Multi CAS
No
Molecular Formula
C9H14N2O2S
Molecular Weight
214.290000
Exact Mass
214.077599
InChI
InChI=1S/C9H14N2O2S/c1-3-6(8(12)13-4-2)7-5-14-9(10)11-7/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKey
ZKPUWDUVLLOOQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.19
TPSA
65.21

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.76

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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