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CAS 1934420-59-3 8-Bromoisoquinoline-1,3(2H,4H)-dione molecular structure lightbox
CAS RN: 1934420-59-3

8-Bromoisoquinoline-1,3(2H,4H)-dione

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260613 250mg Out of stock 15 business days Inquiry
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1934420-59-3 / 8-bromo-4H-isoquinoline-1,3-dione

8-Bromoisoquinoline-1,3(2H,4H)-dione | 8-bromo-4H-isoquinoline-1,3-dione | MFCD28954627

Standard CAS: 1934420-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1934420-59-3
Multi CAS
No
Molecular Formula
BC9H6O2Rn
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
C1C2=C(C(=CC=C2)Br)C(=O)NC1=O
InChI
InChI=1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(12)11-9(13)8(5)6/h1-3H,4H2,(H,11,12,13)
InChIKey
VHCYHAZPQMKKIV-UHFFFAOYSA-N
Synonyms
8-Bromoisoquinoline-1,3(2H,4H)-dione 8-bromo-4H-isoquinoline-1,3-dione MFCD28954627 SCHEMBL22904158 8-Bromo-1,3(2H,4H)-isoquinolinedione

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.32
TPSA
46.17

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
1.3
Consensus LogP
1.23
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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