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CAS 1291487-24-5 3-Bromo-5-t-butyl-2-fluorobenzaldehyde molecular structure lightbox
CAS RN: 1291487-24-5

3-Bromo-5-t-butyl-2-fluorobenzaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1291487-24-5
  • Purity/Analytical Methods: >99.0%
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1291487-24-5 / 3-bromo-5-tert-butyl-2-fluorobenzaldehyde

Standard CAS: 1291487-24-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1291487-24-5
Multi CAS
No
Molecular Formula
C11H12BrFO
Molecular Weight
259.110000
Exact Mass
258.005560
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)F)C=O
InChI
InChI=1S/C11H12BrFO/c1-11(2,3)8-4-7(6-14)10(13)9(12)5-8/h4-6H,1-3H3
InChIKey
FHFXKRYZYONFSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
58.19
TPSA
17.07

LogP / Solubility

WLOGP
3.7
MLOGP
3.26
XLogP3
3.8
Consensus LogP
3.59
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-1.67

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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