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CAS 6030-60-0 RVPRUQJQDGWKRY-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 6030-60-0

RVPRUQJQDGWKRY-UHFFFAOYSA-N

  • Product code: SSC-168882
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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 6030-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

6030-60-0 / (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate

Standard CAS: 6030-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6030-60-0
Multi CAS
No
Molecular Formula
C21H16O8
Molecular Weight
396.300000
Exact Mass
396.084517
InChI
InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3
InChIKey
RVPRUQJQDGWKRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
98.41
TPSA
113.04

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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