![CAS 1346136-01-3 4-{2-[4-(Methoxycarbonyl)phenyl]ethyl}aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1346136-01-3.gif)
CAS RN: 1346136-01-3
4-{2-[4-(Methoxycarbonyl)phenyl]ethyl}aniline
- Product code: SSC-042454
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
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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1346136-01-3 / methyl 4-[2-(4-aminophenyl)ethyl]benzoate
Basic Information
CAS
1346136-01-3
Multi CAS
No
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CC=C(C=C2)N
InChI
InChI=1S/C16H17NO2/c1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h4-11H,2-3,17H2,1H3
InChIKey
KBYNQGMMCMCOOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.04
TPSA
52.32
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
3.6
Consensus LogP
2.98
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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