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CAS 7391-28-8 4-METHYLBENZOYLACETONITRILE molecular structure lightbox
CAS RN: 7391-28-8

4-METHYLBENZOYLACETONITRILE

  • Product code: SSC-183343
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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: 25g
  • 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 7391-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

7391-28-8 / 3-(4-methylphenyl)-3-oxopropanenitrile

Standard CAS: 7391-28-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7391-28-8
Multi CAS
Yes
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
InChI
InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey
AIECDYDQPCANJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.74
TPSA
40.86

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
1.3
Consensus LogP
1.74
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.21

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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