CAS RN: 188947-79-7
6-Bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250114 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS188947-79-7
- Purity/Analytical Methods: >99.0%
188947-79-7 / 6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
Basic Information
CAS
188947-79-7
Multi CAS
No
Molecular Formula
C9H10BrNO
Molecular Weight
228.090000
Exact Mass
226.994580
SMILES
CN1CCOC2=C1C=C(C=C2)Br
InChI
InChI=1S/C9H10BrNO/c1-11-4-5-12-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5H2,1H3
InChIKey
FZYXJDPNHUFKLO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
52.91
TPSA
12.47
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.5
Consensus LogP
2.26
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.49
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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