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CAS 1286755-28-9 2,5-bis(2-ethylhexyl)-3,6-di(furan-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 1286755-28-9

2,5-bis(2-ethylhexyl)-3,6-di(furan-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260208 1g Out of stock Inquiry
Batchno.20260607 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-035896
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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: ＞97%
  • 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 1286755-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1286755-28-9 / 2,5-bis(2-ethylhexyl)-1,4-bis(furan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1286755-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1286755-28-9
Multi CAS
No
Molecular Formula
C30H40N2O4
Molecular Weight
492.600000
Exact Mass
492.298808
SMILES
CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=CO3)C1=O)C4=CC=CO4
InChI
InChI=1S/C30H40N2O4/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3
InChIKey
LBTJWIAJSUGVEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
141.29
TPSA
66.9

LogP / Solubility

WLOGP
7.11
MLOGP
6.29
XLogP3
6.7
Consensus LogP
6.7
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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