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CAS 71013-35-9 chrysophanol dimethyl ether molecular structure lightbox
CAS RN: 71013-35-9

chrysophanol dimethyl ether

  • Product code: SSC-180702
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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 71013-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

71013-35-9 / 1,8-dimethoxy-3-methylanthracene-9,10-dione

Standard CAS: 71013-35-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71013-35-9
Multi CAS
Yes
Molecular Formula
C17H14O4
Molecular Weight
282.290000
Exact Mass
282.089209
InChI
InChI=1S/C17H14O4/c1-9-7-11-15(13(8-9)21-3)17(19)14-10(16(11)18)5-4-6-12(14)20-2/h4-8H,1-3H3
InChIKey
LODCICIWBUFMMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
77.59
TPSA
52.6

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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