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CAS 4079-51-0 1-(3-Bromophenyl)-2-hydroxyethan-1-one molecular structure lightbox
CAS RN: 4079-51-0

1-(3-Bromophenyl)-2-hydroxyethan-1-one

  • Product code: SSC-149132
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4079-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Shenzhen Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

4079-51-0 / 1-(3-bromophenyl)-2-hydroxyethanone

Standard CAS: 4079-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4079-51-0
Multi CAS
No
Molecular Formula
C8H7BRO2
Molecular Weight
215.040000
Exact Mass
213.962940
InChI
InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,10H,5H2
InChIKey
RSWPGWSYMLTIOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.6
Consensus LogP
1.55
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

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

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