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CAS 29574-57-0 1,2-bis(2-naphthyl)ethan-1,2-dione molecular structure lightbox
CAS RN: 29574-57-0

1,2-bis(2-naphthyl)ethan-1,2-dione

  • Product code: SSC-132568
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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 29574-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

29574-57-0 / 1,2-dinaphthalen-2-ylethane-1,2-dione

Standard CAS: 29574-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29574-57-0
Multi CAS
No
Molecular Formula
C22H14O2
Molecular Weight
310.300000
Exact Mass
310.099380
InChI
InChI=1S/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H
InChIKey
CUUMQBIJNWGQLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
20
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
96.56
TPSA
34.14

LogP / Solubility

WLOGP
5.06
MLOGP
4.46
XLogP3
5.4
Consensus LogP
4.97
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.02

Drug-likeness / Medicinal Chemistry

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

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