![CAS 740842-84-6 7-bromo-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/740842-84-6.gif)
CAS RN: 740842-84-6
7-bromo-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS740842-84-6
- Purity/Analytical Methods: >99.0%
740842-84-6 / 8-bromo-1,2,3,5-tetrahydro-3-benzazepin-4-one
Basic Information
CAS
740842-84-6
Multi CAS
No
Molecular Formula
BC10H10ORn
Molecular Weight
240.100000
Exact Mass
238.994580
InChI
InChI=1S/C10H10BrNO/c11-9-2-1-7-6-10(13)12-4-3-8(7)5-9/h1-2,5H,3-4,6H2,(H,12,13)
InChIKey
KDXWSZAHNQWUJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.56
TPSA
29.1
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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