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CAS 1858204-07-5 DPP26-CHO-Br molecular structure lightbox
CAS RN: 1858204-07-5

DPP26-CHO-Br

  • Product code: SSC-086032
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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 1858204-07-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1858204-07-5 / 5-[4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde

Standard CAS: 1858204-07-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1858204-07-5
Multi CAS
No
Molecular Formula
C31H39BrN2O3S2
Molecular Weight
631.700000
Exact Mass
630.158550
SMILES
CCCCC(CC)CN1C(=C2C(=C(N(C2=O)CC(CC)CCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)C=O
InChI
InChI=1S/C31H39BrN2O3S2/c1-5-9-11-20(7-3)17-33-28(23-14-13-22(19-35)38-23)26-27(31(33)37)29(24-15-16-25(32)39-24)34(30(26)36)18-21(8-4)12-10-6-2/h13-16,19-21H,5-12,17-18H2,1-4H3
InChIKey
ITBLTAAYBUCTOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
5
Molar refractivity
165.6
TPSA
57.69

LogP / Solubility

WLOGP
8.62
MLOGP
7.64
XLogP3
8.7
Consensus LogP
8.32
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.45

Drug-likeness / Medicinal Chemistry

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

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