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CAS 39229-12-4 4-BroMobenzil molecular structure lightbox
CAS RN: 39229-12-4

4-BroMobenzil

  • Product code: SSC-146907
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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: ≥97%
  • 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 39229-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

39229-12-4 / 1-(4-bromophenyl)-2-phenylethane-1,2-dione

Standard CAS: 39229-12-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39229-12-4
Multi CAS
Yes
Molecular Formula
C14H9BRO2
Molecular Weight
289.120000
Exact Mass
287.978590
InChI
InChI=1S/C14H9BrO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
InChIKey
REKFALFAMJBFCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
69.25
TPSA
34.14

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
4.1
Consensus LogP
3.57
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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
No
Synthetic Accessibility
1.5

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