CAS RN: 68890-19-7
3-((2-bromophenyl)amino)cyclohex-2-en-1-one
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.20250825 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS68890-19-7
- Purity/Analytical Methods: >99.0%
68890-19-7 / 3-(2-bromoanilino)cyclohex-2-en-1-one
Basic Information
CAS
68890-19-7
Multi CAS
No
Molecular Formula
BC12H12ORn
Molecular Weight
266.130000
Exact Mass
265.010230
InChI
InChI=1S/C12H12BrNO/c13-11-6-1-2-7-12(11)14-9-4-3-5-10(15)8-9/h1-2,6-8,14H,3-5H2
InChIKey
FRCSXFPFMIQSLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.71
TPSA
29.1
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
2.8
Consensus LogP
3.13
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
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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