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CAS 15830-97-4 1,4-bis[(2-phenylethyl)amino]anthraquinone molecular structure lightbox
CAS RN: 15830-97-4

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

  • Product code: SSC-066753
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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 15830-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

15830-97-4 / 1,4-bis(2-phenylethylamino)anthracene-9,10-dione

Standard CAS: 15830-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15830-97-4
Multi CAS
No
Molecular Formula
C30H26N2O2
Molecular Weight
446.500000
Exact Mass
446.199428
SMILES
C1=CC=C(C=C1)CCNC2=C3C(=C(C=C2)NCCC4=CC=CC=C4)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C30H26N2O2/c33-29-23-13-7-8-14-24(23)30(34)28-26(32-20-18-22-11-5-2-6-12-22)16-15-25(27(28)29)31-19-17-21-9-3-1-4-10-21/h1-16,31-32H,17-20H2
InChIKey
AOJCELGWFFJVFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
137.02
TPSA
58.2

LogP / Solubility

WLOGP
5.77
MLOGP
5.11
XLogP3
7.9
Consensus LogP
6.26
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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)
-1.35

Drug-likeness / Medicinal Chemistry

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

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