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CAS 3885-88-9 4-benzoyl-phthalic acid molecular structure lightbox
CAS RN: 3885-88-9

4-benzoyl-phthalic acid

  • Product code: SSC-146458
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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: 0.25g, 1g, 5g
  • 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 3885-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

3885-88-9 / 4-benzoylphthalic acid

Standard CAS: 3885-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3885-88-9
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
InChI
InChI=1S/C15H10O5/c16-13(9-4-2-1-3-5-9)10-6-7-11(14(17)18)12(8-10)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey
ZZVNHEZUTFXFHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.24
TPSA
91.67

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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