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CAS 227603-76-1 4-(benzyloxy)-2-broMobenzaldehyde molecular structure lightbox
CAS RN: 227603-76-1

4-(benzyloxy)-2-broMobenzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 100mg / 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS227603-76-1
  • Purity/Analytical Methods: >99.0%
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227603-76-1 / 2-bromo-4-phenylmethoxybenzaldehyde

Standard CAS: 227603-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227603-76-1
Multi CAS
No
Molecular Formula
C14H11BrO2
Molecular Weight
291.140000
Exact Mass
289.994240
SMILES
C1=CC=C(C=C1)COC2=CC(=C(C=C2)C=O)Br
InChI
InChI=1S/C14H11BrO2/c15-14-8-13(7-6-12(14)9-16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
OJKXIQYCTKIKPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
70.3
TPSA
26.3

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
3.5
Consensus LogP
3.58
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-1.77

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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