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CAS 1196474-92-6 2-Bromo-4-Phenoxybenzaldehyde molecular structure lightbox
CAS RN: 1196474-92-6

2-Bromo-4-Phenoxybenzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 250mg Out of stock 15 business days Inquiry
  • Product code: LINB929470
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1196474-92-6 / 2-bromo-4-phenoxybenzaldehyde

2-bromo-4-phenoxybenzaldehyde | 2-Bromo-4-phenoxy-benzaldehyde | SCHEMBL1134249

Standard CAS: 1196474-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196474-92-6
Multi CAS
No
Molecular Formula
C13H9BrO2
Molecular Weight
277.110000
Exact Mass
275.978590
SMILES
C1=CC=C(C=C1)OC2=CC(=C(C=C2)C=O)Br
InChI
InChI=1S/C13H9BrO2/c14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11/h1-9H
InChIKey
BNUGQDGSEYTNMW-UHFFFAOYSA-N
Synonyms
2-bromo-4-phenoxybenzaldehyde 2-Bromo-4-phenoxy-benzaldehyde SCHEMBL1134249 BNUGQDGSEYTNMW-UHFFFAOYSA-N AT48082

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.05
TPSA
26.3

LogP / Solubility

WLOGP
4.05
MLOGP
3.58
XLogP3
3.6
Consensus LogP
3.74
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

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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