CAS RN: 1254514-08-3
4,6-dibromo-1,2-dihydroisoquinolin-1-one
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1254514-08-3
- Purity/Analytical Methods: >99.0%
1254514-08-3 / 4,6-dibromo-2H-isoquinolin-1-one
Basic Information
CAS
1254514-08-3
Multi CAS
No
Molecular Formula
C9H5Br2NO
Molecular Weight
302.950000
Exact Mass
302.871740
SMILES
C1=CC2=C(C=C1Br)C(=CNC2=O)Br
InChI
InChI=1S/C9H5Br2NO/c10-5-1-2-6-7(3-5)8(11)4-12-9(6)13/h1-4H,(H,12,13)
InChIKey
BJAFSAFEHZLMCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.97
TPSA
32.86
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
2.4
Consensus LogP
2.72
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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