CAS RN: 171009-43-1
1-tosyl-3-bromo-azepan-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260316 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS171009-43-1
- Purity/Analytical Methods: >99.0%
171009-43-1 / 3-bromo-1-(4-methylphenyl)sulfonylazepan-4-one
Basic Information
CAS
171009-43-1
Multi CAS
No
Molecular Formula
C13H16BrNO3S
Molecular Weight
346.240000
Exact Mass
345.003430
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(=O)C(C2)Br
InChI
InChI=1S/C13H16BrNO3S/c1-10-4-6-11(7-5-10)19(17,18)15-8-2-3-13(16)12(14)9-15/h4-7,12H,2-3,8-9H2,1H3
InChIKey
LRYHVCXCQGYIMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.89
TPSA
54.45
LogP / Solubility
WLOGP
2.11
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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