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CAS 1427360-45-9 6-Bromo-5-methoxy-2,3-dihydro-isoindol-1-one molecular structure lightbox
CAS RN: 1427360-45-9

6-Bromo-5-methoxy-2,3-dihydro-isoindol-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1427360-45-9
  • Purity/Analytical Methods: >99.0%
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1427360-45-9 / 6-bromo-5-methoxy-2,3-dihydroisoindol-1-one

Standard CAS: 1427360-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427360-45-9
Multi CAS
No
Molecular Formula
C9H8BrNO2
Molecular Weight
242.070000
Exact Mass
240.973840
SMILES
COC1=C(C=C2C(=C1)CNC2=O)Br
InChI
InChI=1S/C9H8BrNO2/c1-13-8-2-5-4-11-9(12)6(5)3-7(8)10/h2-3H,4H2,1H3,(H,11,12)
InChIKey
XQCYRBWOLQWKDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.86
TPSA
38.33

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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