CAS RN: 1289264-36-3
2-Bromo-6-(methylsulfanyl)benzaldehyde
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.20250105 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289264-36-3
- Purity/Analytical Methods: >99.0%
1289264-36-3 / 2-bromo-6-methylsulfanylbenzaldehyde
Basic Information
CAS
1289264-36-3
Multi CAS
No
Molecular Formula
C8H7BrOS
Molecular Weight
231.110000
Exact Mass
229.940100
SMILES
CSC1=C(C(=CC=C1)Br)C=O
InChI
InChI=1S/C8H7BrOS/c1-11-8-4-2-3-7(9)6(8)5-10/h2-5H,1H3
InChIKey
SSTYGNHMYAXFLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.31
TPSA
17.07
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.01
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
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