![CAS 704-48-3 1,3,4,5-TETRAHYDRO-5-OXA-BENZO[B]AZEPIN-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/704-48-3.gif)
CAS RN: 704-48-3
1,3,4,5-TETRAHYDRO-5-OXA-BENZO[B]AZEPIN-2-ONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS704-48-3
- Purity/Analytical Methods: >99.0%
704-48-3 / 3,5-dihydro-2H-1,5-benzoxazepin-4-one
Basic Information
CAS
704-48-3
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
VQUQMVAKPPWYNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.18
TPSA
38.33
LogP / Solubility
WLOGP
1.41
MLOGP
1.23
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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