CAS RN: 137982-91-3
7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250915 | 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS137982-91-3
- Purity/Analytical Methods: >99.0%
137982-91-3 / 7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
Basic Information
CAS
137982-91-3
Multi CAS
No
Molecular Formula
C18H15ClN2O4
Molecular Weight
358.800000
Exact Mass
358.072035
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
InChI
InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3
InChIKey
NNCRQBJNAGEBDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
94.53
TPSA
80.52
LogP / Solubility
WLOGP
4.18
MLOGP
3.7
XLogP3
3.6
Consensus LogP
3.83
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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