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CAS 7639-96-5 1,4-bis[(2,6-dimethylphenyl)amino]anthraquinone molecular structure lightbox
CAS RN: 7639-96-5

1,4-bis[(2,6-dimethylphenyl)amino]anthraquinone

  • Product code: SSC-185815
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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: ≥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 7639-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

7639-96-5 / 1,4-bis(2,6-dimethylanilino)anthracene-9,10-dione

Standard CAS: 7639-96-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7639-96-5
Multi CAS
Yes
Molecular Formula
C30H26N2O2
Molecular Weight
446.500000
Exact Mass
446.199428
InChI
InChI=1S/C30H26N2O2/c1-17-9-7-10-18(2)27(17)31-23-15-16-24(32-28-19(3)11-8-12-20(28)4)26-25(23)29(33)21-13-5-6-14-22(21)30(26)34/h5-16,31-32H,1-4H3
InChIKey
ROXADXZZIZDALU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
138.15
TPSA
58.2

LogP / Solubility

WLOGP
7.18
MLOGP
6.35
XLogP3
8.5
Consensus LogP
7.34
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9
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)
-0.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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