CAS RN: 210705-84-3
2-Bromo-4-hexylthiophene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251012 | 50mg / 200mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: ICTB3985
- Purity/Analytical Methods: >98.0%(GC)
210705-84-3 / 2-bromo-4-hexylthiophene
Basic Information
CAS
210705-84-3
Multi CAS
No
Molecular Formula
C10H15BrS
Molecular Weight
247.200000
Exact Mass
246.007780
SMILES
CCCCCCC1=CSC(=C1)Br
InChI
InChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7-8H,2-6H2,1H3
InChIKey
IKXKKFNSZQNRFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
59.87
TPSA
28.2000
LogP / Solubility
WLOGP
4.63
MLOGP
4.08
XLogP3
5.6
Consensus LogP
4.77
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
