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CAS 51229-51-7 1-(4-(Bromomethyl)phenyl)ethanone molecular structure lightbox
CAS RN: 51229-51-7

1-(4-(Bromomethyl)phenyl)ethanone

  • Product code: SSC-158065
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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, 5g, 10g
  • 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 51229-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

51229-51-7 / 1-[4-(bromomethyl)phenyl]ethanone

Standard CAS: 51229-51-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51229-51-7
Multi CAS
Yes
Molecular Formula
C9H9BRO
Molecular Weight
213.070000
Exact Mass
211.983680
InChI
InChI=1S/C9H9BrO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
InChIKey
HARITLZHGNEHDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
49.08
TPSA
17.07

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.3
Consensus LogP
2.51
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-2.04

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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