CAS RN: 187601-85-0
5H-1-Benzazepin-5-one,1,2,3,4-tetrahydro-8-methyl-(9CI)
- Product code: SSC-087188
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
187601-85-0 / 8-methyl-1,2,3,4-tetrahydro-1-benzazepin-5-one
Basic Information
CAS
187601-85-0
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC1=CC2=C(C=C1)C(=O)CCCN2
InChI
InChI=1S/C11H13NO/c1-8-4-5-9-10(7-8)12-6-2-3-11(9)13/h4-5,7,12H,2-3,6H2,1H3
InChIKey
HIHHGVGQVREQDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.23
TPSA
29.1
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.1
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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