CAS RN: 1508551-16-3
5-bromo-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-one
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.20250912 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1508551-16-3
- Purity/Analytical Methods: >99.0%
1508551-16-3 / 5-bromo-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
Basic Information
CAS
1508551-16-3
Multi CAS
No
Molecular Formula
C9H7BrClNO
Molecular Weight
260.510000
Exact Mass
258.939950
SMILES
C1CNC(=O)C2=C1C(=CC(=C2)Cl)Br
InChI
InChI=1S/C9H7BrClNO/c10-8-4-5(11)3-7-6(8)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)
InChIKey
YJTCNFMDEZKMSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.19
TPSA
29.1
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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