CAS RN: 597583-12-5
8-bromo-1,2,3,4-tetrahydro-1-(2-methylpropyl)-1-Benzazocine-5-carboxylic acid
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.20250625 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS597583-12-5
- Purity/Analytical Methods: >99.0%
597583-12-5 / (5E)-8-bromo-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
Basic Information
CAS
597583-12-5
Multi CAS
Yes
Molecular Formula
BC16H20O2Rn
Molecular Weight
338.240000
Exact Mass
337.067740
InChI
InChI=1S/C16H20BrNO2/c1-11(2)10-18-7-3-4-12(16(19)20)8-13-9-14(17)5-6-15(13)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,19,20)/b12-8+
InChIKey
CQDQTZJHBGXURW-XYOKQWHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.04
TPSA
40.54
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.5
Consensus LogP
4.12
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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