CAS RN: 1240257-95-7
3-Bromo-5-(pentafluorosulfur)aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260613 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1240257-95-7
- Purity/Analytical Methods: >99.0%
1240257-95-7 / 3-bromo-5-(pentafluoro-lambda6-sulfanyl)aniline
Basic Information
CAS
1240257-95-7
Multi CAS
No
Molecular Formula
C6H5BrF5NS
Molecular Weight
298.070000
Exact Mass
296.924620
SMILES
C1=C(C=C(C=C1S(F)(F)(F)(F)F)Br)N
InChI
InChI=1S/C6H5BrF5NS/c7-4-1-5(13)3-6(2-4)14(8,9,10,11)12/h1-3H,13H2
InChIKey
HCROKBUNMALNHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.95
TPSA
26.02
LogP / Solubility
WLOGP
4.69
MLOGP
4.14
XLogP3
5.2
Consensus LogP
4.68
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
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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