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CAS 53622-33-6 2-BroMo-9,10-phenanthrenequinone molecular structure lightbox
CAS RN: 53622-33-6

2-BroMo-9,10-phenanthrenequinone

  • Product code: SSC-160996
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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 53622-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

53622-33-6 / 2-bromophenanthrene-9,10-dione

Standard CAS: 53622-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53622-33-6
Multi CAS
No
Molecular Formula
C14H7BRO2
Molecular Weight
287.110000
Exact Mass
285.962940
InChI
InChI=1S/C14H7BrO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H
InChIKey
DSHTXZUCUCBRAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
68.24
TPSA
34.14

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.2
Consensus LogP
3.26
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-1.99

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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