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CAS 518-45-6 CI 45350 molecular structure lightbox
CAS RN: 518-45-6

CI 45350

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: SSC-158783
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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 518-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

518-45-6 / 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Standard CAS: 518-45-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
518-45-6
Multi CAS
Yes
Molecular Formula
C20H12O5
Molecular Weight
332.300000
Exact Mass
332.068473
InChI
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
InChIKey
YKGGGCXBWXHKIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
20
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.17
TPSA
87.74

LogP / Solubility

WLOGP
3.97
MLOGP
3.51
XLogP3
2.4
Consensus LogP
3.29
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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