CAS RN: 264264-31-5
tert-Butyl7-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250515 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS264264-31-5
- Purity/Analytical Methods: >99.0%
264264-31-5 / tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
Basic Information
CAS
264264-31-5
Multi CAS
No
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
SMILES
CC(=O)C1=CC2=C(CCN(CC2)C(=O)OC(C)(C)C)C=C1
InChI
InChI=1S/C17H23NO3/c1-12(19)14-6-5-13-7-9-18(10-8-15(13)11-14)16(20)21-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKey
AWZZPACMXFVUMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
81.66
TPSA
46.61
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
2.8
Consensus LogP
2.96
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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