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CAS 550363-85-4 2-FLUORO-5-FORMYLBENZOIC ACID 95 molecular structure lightbox
CAS RN: 550363-85-4

2-FLUORO-5-FORMYLBENZOIC ACID 95

  • Product code: SSC-162870
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 550363-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

550363-85-4 / 2-fluoro-5-formylbenzoic acid

Standard CAS: 550363-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
550363-85-4
Multi CAS
No
Molecular Formula
C8FH5O3
Molecular Weight
168.120000
Exact Mass
168.022272
InChI
InChI=1S/C8H5FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4H,(H,11,12)
InChIKey
XZUFXXPSLGVLFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.75
TPSA
54.37

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
1.1
Consensus LogP
1.2
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.8

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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