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CAS 1000339-22-9 2-(4,5-Difluoro-2-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 1000339-22-9

2-(4,5-Difluoro-2-nitrophenyl)acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000339-22-9
  • Purity/Analytical Methods: >99.0%
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1000339-22-9 / 2-(4,5-difluoro-2-nitrophenyl)acetic acid

2-(4,5-Difluoro-2-nitrophenyl)acetic acid | 1000339-22-9 | Benzeneacetic acid, 4,5-difluoro-2-nitro-

Standard CAS: 1000339-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000339-22-9
Multi CAS
No
Molecular Formula
C8H5F2NO4
Molecular Weight
217.130000
Exact Mass
217.018664
SMILES
C1=C(C(=CC(=C1F)F)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H5F2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)
InChIKey
MKRFZKGJZRUCEG-UHFFFAOYSA-N
Synonyms
2-(4,5-Difluoro-2-nitrophenyl)acetic acid 1000339-22-9 Benzeneacetic acid, 4,5-difluoro-2-nitro- MFCD09878318 (4,5-Difluoro-2-nitrophenyl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.35
TPSA
80.44

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.98

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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