CAS RN: 74115-01-8
(+/-)-chloro-APB
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS74115-01-8
- Purity/Analytical Methods: >99.0%
74115-01-8 / 9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
Basic Information
CAS
74115-01-8
Multi CAS
Yes
Molecular Formula
C19H21BRCLNO2
Molecular Weight
410.700000
Exact Mass
409.044420
InChI
InChI=1S/C19H20ClNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H
InChIKey
WLXGFAVTAAQOFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
103.73
TPSA
43.7
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
4.51
Consensus LogP
4.34
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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