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CAS 50390-49-3 3′,2,2-TRIMETHYLPROPIOPHENONE molecular structure lightbox
CAS RN: 50390-49-3

3′,2,2-TRIMETHYLPROPIOPHENONE

  • Product code: SSC-156905
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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 50390-49-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

50390-49-3 / 2,2-dimethyl-1-(3-methylphenyl)propan-1-one

Standard CAS: 50390-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50390-49-3
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
InChI
InChI=1S/C12H16O/c1-9-6-5-7-10(8-9)11(13)12(2,3)4/h5-8H,1-4H3
InChIKey
FIRWPECOXVVSRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.96
TPSA
17.07

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
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)
-1.51

Drug-likeness / Medicinal Chemistry

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

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