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CAS 72965-16-3 Ethyl 2-aMino-4-isopropylthiophene-3-carboxylate molecular structure lightbox
CAS RN: 72965-16-3

Ethyl 2-aMino-4-isopropylthiophene-3-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72965-16-3
  • Purity/Analytical Methods: >99.0%
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72965-16-3 / ethyl 2-amino-4-propan-2-ylthiophene-3-carboxylate

Standard CAS: 72965-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72965-16-3
Multi CAS
No
Molecular Formula
C10H15NO2S
Molecular Weight
213.300000
Exact Mass
213.082350
InChI
InChI=1S/C10H15NO2S/c1-4-13-10(12)8-7(6(2)3)5-14-9(8)11/h5-6H,4,11H2,1-3H3
InChIKey
YJQXDJCAPDKLGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.78
TPSA
52.32

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
3.2
Consensus LogP
2.72
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.15

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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