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CAS 1019115-42-4 2-BroMo-4,5-diMethyl-thiophene-3-carboxylic acid Methyl ester molecular structure lightbox
CAS RN: 1019115-42-4

2-BroMo-4,5-diMethyl-thiophene-3-carboxylic acid Methyl ester

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB927196
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1019115-42-4 / methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate

methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate | SCHEMBL9278011 | QDPUOXFZEKRPQG-UHFFFAOYSA-N

Standard CAS: 1019115-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1019115-42-4
Multi CAS
No
Molecular Formula
C8H9BrO2S
Molecular Weight
249.130000
Exact Mass
247.950660
SMILES
CC1=C(SC(=C1C(=O)OC)Br)C
InChI
InChI=1S/C8H9BrO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h1-3H3
InChIKey
QDPUOXFZEKRPQG-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate SCHEMBL9278011 QDPUOXFZEKRPQG-UHFFFAOYSA-N 2-BroMo-4,5-diMethyl-thiophene-3-carboxylic acid Methyl ester

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.83
TPSA
26.3

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
3.2
Consensus LogP
2.89
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.17

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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