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CAS RN: 1104630-92-3
3-Bromo-thieno[3,2-b]pyridine-2-carboxylic acid methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260203 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1104630-92-3
- Purity/Analytical Methods: >99.0%
1104630-92-3 / methyl 3-bromothieno[3,2-b]pyridine-2-carboxylate
methyl 3-bromothieno[3,2-b]pyridine-2-carboxylate | 3-bromo-thieno[3,2-b]pyridine-2-carboxylic acid methyl ester | MFCD27952272
Basic Information
CAS
1104630-92-3
Multi CAS
No
Molecular Formula
C9H6BrNO2S
Molecular Weight
272.120000
Exact Mass
270.930260
SMILES
COC(=O)C1=C(C2=C(S1)C=CC=N2)Br
InChI
InChI=1S/C9H6BrNO2S/c1-13-9(12)8-6(10)7-5(14-8)3-2-4-11-7/h2-4H,1H3
InChIKey
NHXOWJAQHDXTQW-UHFFFAOYSA-N
Synonyms
methyl 3-bromothieno[3,2-b]pyridine-2-carboxylate
3-bromo-thieno[3,2-b]pyridine-2-carboxylic acid methyl ester
MFCD27952272
SCHEMBL1098273
NHXOWJAQHDXTQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.66
TPSA
39.19
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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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3-Bromo-thieno[3,2-b]pyridine-2-carboxylic acid
- CAS RN: 1104630-93-4
- Product Code: SSC-011529
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![CAS 1104630-93-4 3-Bromo-thieno[3,2-b]pyridine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1104630-93-4.gif)
