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CAS 1425174-31-7 Benzoic acid, 2,4-difluoro-3-nitro- molecular structure lightbox
CAS RN: 1425174-31-7

Benzoic acid, 2,4-difluoro-3-nitro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1425174-31-7
  • Purity/Analytical Methods: >99.0%
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1425174-31-7 / 2,4-difluoro-3-nitrobenzoic acid

Standard CAS: 1425174-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1425174-31-7
Multi CAS
No
Molecular Formula
C7H3F2NO4
Molecular Weight
203.100000
Exact Mass
203.003014
SMILES
C1=CC(=C(C(=C1C(=O)O)F)[N+](=O)[O-])F
InChI
InChI=1S/C7H3F2NO4/c8-4-2-1-3(7(11)12)5(9)6(4)10(13)14/h1-2H,(H,11,12)
InChIKey
KLBZLXKGWAKINA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.97
TPSA
80.44

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

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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