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CAS 1243475-64-0 methyl 5-bromo-2-chlorothiophene-3-carboxylate molecular structure lightbox
CAS RN: 1243475-64-0

methyl 5-bromo-2-chlorothiophene-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1243475-64-0
  • Purity/Analytical Methods: >99.0%
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1243475-64-0 / methyl 5-bromo-2-chlorothiophene-3-carboxylate

Standard CAS: 1243475-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243475-64-0
Multi CAS
No
Molecular Formula
C6H4BrClO2S
Molecular Weight
255.520000
Exact Mass
253.880390
SMILES
COC(=O)C1=C(SC(=C1)Br)Cl
InChI
InChI=1S/C6H4BrClO2S/c1-10-6(9)3-2-4(7)11-5(3)8/h2H,1H3
InChIKey
ZBSUORCZXUIQQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.37
TPSA
26.3

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3.4
Consensus LogP
2.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.18

Drug-likeness / Medicinal Chemistry

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

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