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CAS 1378525-21-3 3,6-difluoro-2-methylbenzaldehyde molecular structure lightbox
CAS RN: 1378525-21-3

3,6-difluoro-2-methylbenzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1378525-21-3
  • Purity/Analytical Methods: >99.0%
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1378525-21-3 / 3,6-difluoro-2-methylbenzaldehyde

Standard CAS: 1378525-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378525-21-3
Multi CAS
No
Molecular Formula
C8H6F2O
Molecular Weight
156.130000
Exact Mass
156.038671
SMILES
CC1=C(C=CC(=C1C=O)F)F
InChI
InChI=1S/C8H6F2O/c1-5-6(4-11)8(10)3-2-7(5)9/h2-4H,1H3
InChIKey
SXVGOAFGSSAMJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.48
TPSA
17.07

LogP / Solubility

WLOGP
2.09
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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