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CAS 21228-40-0 7-Bromo-9-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one molecular structure lightbox
CAS RN: 21228-40-0

7-Bromo-9-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 50mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINB928936
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21228-40-0 / 7-bromo-9-methyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one

Standard CAS: 21228-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21228-40-0
Multi CAS
No
Molecular Formula
C10H10BrNO2
Molecular Weight
256.100000
Exact Mass
254.989490
SMILES
CC1=CC(=CC2=C1OCCNC2=O)Br
InChI
InChI=1S/C10H10BrNO2/c1-6-4-7(11)5-8-9(6)14-3-2-12-10(8)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
FRAYWLQWLRJLKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.71
TPSA
38.33

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

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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