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CAS 1138444-80-0 4-Acetyl-2-methylbenzonitrile molecular structure lightbox
CAS RN: 1138444-80-0

4-Acetyl-2-methylbenzonitrile

  • Product code: SSC-013833
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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 1138444-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1138444-80-0 / 4-acetyl-2-methylbenzonitrile

4-ACETYL-2-METHYLBENZONITRILE | 4'-Cyano-3'-methylacetophenone | MFCD11845792

Standard CAS: 1138444-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1138444-80-0
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
SMILES
CC1=C(C=CC(=C1)C(=O)C)C#N
InChI
InChI=1S/C10H9NO/c1-7-5-9(8(2)12)3-4-10(7)6-11/h3-5H,1-2H3
InChIKey
LWNRBRVWBVQQIF-UHFFFAOYSA-N
Synonyms
4-ACETYL-2-METHYLBENZONITRILE 4'-Cyano-3'-methylacetophenone MFCD11845792 4-acetyl-2-methyl-benzonitrile SCHEMBL2369495

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.9
TPSA
40.86

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.22

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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