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CAS 25856-01-3 1-(4-bromophenyl)-3-phenylpropane-1,3-dione molecular structure lightbox
CAS RN: 25856-01-3

1-(4-bromophenyl)-3-phenylpropane-1,3-dione

  • Product code: SSC-122492
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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 25856-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

25856-01-3 / 1-(4-bromophenyl)-3-phenylpropane-1,3-dione

Standard CAS: 25856-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25856-01-3
Multi CAS
No
Molecular Formula
C15H11BrO2
Molecular Weight
303.150000
Exact Mass
301.994240
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H11BrO2/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
IDQRBGOEWUVZGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
73.86
TPSA
34.14

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

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

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