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 | Beijing | Inquiry |
220139-79-7 / (3-acetamido-4-methylphenyl) acetate
Basic Information
CAS
220139-79-7
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
CC1=C(C=C(C=C1)OC(=O)C)NC(=O)C
InChI
InChI=1S/C11H13NO3/c1-7-4-5-10(15-9(3)14)6-11(7)12-8(2)13/h4-6H,1-3H3,(H,12,13)
InChIKey
AMOMTKKMHWKSHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.79
TPSA
55.4
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1
Consensus LogP
1.51
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 220140-29-4 Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,-tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-3a-methyl-6a-propyl molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,-tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-3a-methyl-6a-propyl
- CAS RN: 220140-29-4
- Product Code: SSC-105887
-
2-(2-ETHYL-PIPERIDIN-1-YL)-ETHYLAMINE
- CAS RN: 22014-04-6
- Product Code: starshine_CAS22014-04-6
- Purity/Analytical method: >99.0%
-
-
-
1-(4-Methoxy-2-(trifluoroMethyl)phenyl)ethanone
- CAS RN: 220141-75-3
- Product Code: SSC-105894
-
1-Benzyl-1,2,3-benzotriazole-5-carboxylic acid
- CAS RN: 220143-28-2
- Product Code: starshine_CAS220143-28-2
- Purity/Analytical method: >99.0%
![CAS 220140-29-4 Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,-tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-3a-methyl-6a-propyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/220140-29-4.gif)
