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CAS 2160-52-3 ethyl 5-bromo-4-nitrothiophene-2-carboxylate molecular structure lightbox
CAS RN: 2160-52-3

ethyl 5-bromo-4-nitrothiophene-2-carboxylate

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251125 100mg / 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250322 100mg In stock Shanghai Inquiry
Batchno.20251205 1g In stock Shanghai Inquiry
Batchno.20250604 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2160-52-3
  • Purity/Analytical Methods: >99.0%
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2160-52-3 / ethyl 5-bromo-4-nitrothiophene-2-carboxylate

Standard CAS: 2160-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2160-52-3
Multi CAS
No
Molecular Formula
C7H6BrNO4S
Molecular Weight
280.100000
Exact Mass
278.920090
SMILES
CCOC(=O)C1=CC(=C(S1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO4S/c1-2-13-7(10)5-3-4(9(11)12)6(8)14-5/h3H,2H2,1H3
InChIKey
QVUTZAIXJIKBLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
54.63
TPSA
69.44

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.59

Drug-likeness / Medicinal Chemistry

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

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