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CAS 62224-28-6 tert-Butyl 5-nitrothiophene-2-carboxylate molecular structure lightbox
CAS RN: 62224-28-6

tert-Butyl 5-nitrothiophene-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260318 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS62224-28-6
  • Purity/Analytical Methods: >99.0%
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62224-28-6 / tert-butyl 5-nitrothiophene-2-carboxylate

Standard CAS: 62224-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62224-28-6
Multi CAS
No
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
InChI
InChI=1S/C9H11NO4S/c1-9(2,3)14-8(11)6-4-5-7(15-6)10(12)13/h4-5H,1-3H3
InChIKey
BEWAPSFNODYQCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
56.14
TPSA
69.44

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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