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CAS 2770-50-5 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, 5,5′-[(1-methylethylidene)di-4,1-phenylene] ester molecular structure lightbox
CAS RN: 2770-50-5

5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, 5,5′-[(1-methylethylidene)di-4,1-phenylene] ester

  • Product code: SSC-127957
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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: 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 2770-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

2770-50-5 / [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

Standard CAS: 2770-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2770-50-5
Multi CAS
No
Molecular Formula
C33H20O10
Molecular Weight
576.500000
Exact Mass
576.105647
InChI
InChI=1S/C33H20O10/c1-33(2,19-5-9-21(10-6-19)40-27(34)17-3-13-23-25(15-17)31(38)42-29(23)36)20-7-11-22(12-8-20)41-28(35)18-4-14-24-26(16-18)32(39)43-30(24)37/h3-16H,1-2H3
InChIKey
GRFCXTHLKTWDBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
10
Molar refractivity
147.3
TPSA
139.34

LogP / Solubility

WLOGP
5.07
MLOGP
4.51
XLogP3
6.3
Consensus LogP
5.29
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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