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CAS 522651-44-1 SODIUM 3,4-DIFLUOROBENZOATE molecular structure lightbox
CAS RN: 522651-44-1

SODIUM 3,4-DIFLUOROBENZOATE

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250825 5g / 10g / 25g / 100g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260124 100g In stock Shanghai Inquiry
Batchno.20251005 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250519 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS522651-44-1
  • Purity/Analytical Methods: >99.0%
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522651-44-1 / sodium 3,4-difluorobenzoate

Standard CAS: 522651-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
522651-44-1
Multi CAS
Yes
Molecular Formula
C7H3F2NAO2
Molecular Weight
180.080000
Exact Mass
179.999880
InChI
InChI=1S/C7H4F2O2.Na/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,(H,10,11);/q;+1/p-1
InChIKey
ABEWMCSPOKFJCI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.69
TPSA
40.13

LogP / Solubility

WLOGP
-2.67
MLOGP
-2.35
XLogP3
-2.67
Consensus LogP
-2.56
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.26
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.71

Drug-likeness / Medicinal Chemistry

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

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