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CAS 30314-45-5 4′-BROMO-2,2-DIMETHYLPROPIOPHENONE molecular structure lightbox
CAS RN: 30314-45-5

4′-BROMO-2,2-DIMETHYLPROPIOPHENONE

  • Product code: SSC-134406
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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 30314-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

30314-45-5 / 1-(4-bromophenyl)-2,2-dimethylpropan-1-one

Standard CAS: 30314-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30314-45-5
Multi CAS
No
Molecular Formula
C11H13BRO
Molecular Weight
241.120000
Exact Mass
240.014980
InChI
InChI=1S/C11H13BrO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
LFGBQDTUMQMUQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.93
TPSA
17.07

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
3.7
Consensus LogP
3.54
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-1.58

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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