![CAS 2703752-72-9 octyl 5-bromo-5′-formyl-[2,2′-bithiophene]-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2703752-72-9.gif)
CAS RN: 2703752-72-9
octyl 5-bromo-5′-formyl-[2,2′-bithiophene]-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2703752-72-9
- Purity/Analytical Methods: >99.0%
2703752-72-9 / octyl 5-bromo-2-(5-formylthiophen-2-yl)thiophene-3-carboxylate
Basic Information
CAS
2703752-72-9
Multi CAS
No
Molecular Formula
C18H21BrO3S2
Molecular Weight
429.400000
Exact Mass
428.011550
SMILES
CCCCCCCCOC(=O)C1=C(SC(=C1)Br)C2=CC=C(S2)C=O
InChI
InChI=1S/C18H21BrO3S2/c1-2-3-4-5-6-7-10-22-18(21)14-11-16(19)24-17(14)15-9-8-13(12-20)23-15/h8-9,11-12H,2-7,10H2,1H3
InChIKey
ISTIJIOVXRCZIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
104.38
TPSA
43.37
LogP / Solubility
WLOGP
6.57
MLOGP
5.81
XLogP3
7.1
Consensus LogP
6.49
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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