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CAS 7598-10-9 2-(BROMOMETHYL)ANTHRAQUINONE molecular structure lightbox
CAS RN: 7598-10-9

2-(BROMOMETHYL)ANTHRAQUINONE

  • Product code: SSC-185403
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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 7598-10-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

7598-10-9 / 2-(bromomethyl)anthracene-9,10-dione

Standard CAS: 7598-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7598-10-9
Multi CAS
No
Molecular Formula
C15H9BRO2
Molecular Weight
301.130000
Exact Mass
299.978590
InChI
InChI=1S/C15H9BrO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2
InChIKey
FCETXLHFBYOVCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.38
TPSA
34.14

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
4.1
Consensus LogP
3.48
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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