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CAS 1239518-48-9 4-(4-bromo-3-formylphenoxy)-1,2-benzenedicarbonitrile molecular structure lightbox
CAS RN: 1239518-48-9

4-(4-bromo-3-formylphenoxy)-1,2-benzenedicarbonitrile

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Batchno.20250805 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1239518-48-9
  • Purity/Analytical Methods: >99.0%
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1239518-48-9 / 4-(4-bromo-3-formylphenoxy)benzene-1,2-dicarbonitrile

Standard CAS: 1239518-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239518-48-9
Multi CAS
No
Molecular Formula
C15H7BrN2O2
Molecular Weight
327.130000
Exact Mass
325.969090
SMILES
C1=CC(=C(C=C1OC2=CC(=C(C=C2)Br)C=O)C#N)C#N
InChI
InChI=1S/C15H7BrN2O2/c16-15-4-3-14(6-12(15)9-19)20-13-2-1-10(7-17)11(5-13)8-18/h1-6,9H
InChIKey
JDZCNGQKIOBXFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.48
TPSA
73.88

LogP / Solubility

WLOGP
3.8
MLOGP
3.36
XLogP3
3
Consensus LogP
3.39
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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