CAS RN: 1160264-13-0
1-methyl-2-(4-methylphenyl)-2-oxoethyl 4-aminobenzoate
- Product code: SSC-016107
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 |
1160264-13-0 / [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
1-METHYL-2-(4-METHYLPHENYL)-2-OXOETHYL 4-AMINOBENZOATE | MFCD12197710 | 1-Oxo-1-(p-tolyl)propan-2-yl 4-aminobenzoate
Basic Information
CAS
1160264-13-0
Multi CAS
No
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
SMILES
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C17H17NO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,18H2,1-2H3
InChIKey
IQKYKZPHTUXGGU-UHFFFAOYSA-N
Synonyms
1-METHYL-2-(4-METHYLPHENYL)-2-OXOETHYL 4-AMINOBENZOATE
MFCD12197710
1-Oxo-1-(p-tolyl)propan-2-yl 4-aminobenzoate
1-(4-methylphenyl)-1-oxopropan-2-yl 4-aminobenzoate
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.24
TPSA
69.39
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.99
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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![CAS 1160295-21-5 Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160295-21-5.gif)
