CAS RN: 85175-65-1
3-(3-Chloropropyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS85175-65-1
- Purity/Analytical Methods: >99.0%
85175-65-1 / 3-(3-chloropropyl)-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
Basic Information
CAS
85175-65-1
Multi CAS
No
Molecular Formula
C15H20CLNO3
Molecular Weight
297.780000
Exact Mass
297.113171
InChI
InChI=1S/C15H20ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3
InChIKey
UKLLLQWDPVQNPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
78.87
TPSA
38.77
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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