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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1095275-06-1 / 4-acetyl-2-methylbenzamide
4-acetyl-2-methylbenzamide | 4-Acetyl-2-methyl-benzamide | 4-acetyl-2-methylbenzoic acid amide
Basic Information
CAS
1095275-06-1
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
CC1=C(C=CC(=C1)C(=O)C)C(=O)N
InChI
InChI=1S/C10H11NO2/c1-6-5-8(7(2)12)3-4-9(6)10(11)13/h3-5H,1-2H3,(H2,11,13)
InChIKey
FZAVPQZVMUTCKD-UHFFFAOYSA-N
Synonyms
4-acetyl-2-methylbenzamide
4-Acetyl-2-methyl-benzamide
4-acetyl-2-methylbenzoic acid amide
MFCD24643465
SCHEMBL3359193
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.7
TPSA
60.16
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
0.8
Consensus LogP
1.08
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.88
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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