![CAS 94838-59-2 [2-(4-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/94838-59-2.gif)
CAS RN: 94838-59-2
[2-(4-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-210043
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
94838-59-2 / tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate
Basic Information
CAS
94838-59-2
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey
HOPALBZGTWDOTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.8
TPSA
64.35
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.5
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
No
Synthetic Accessibility
1.5
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![CAS 94840-77-4 [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-,3,4-difluorophenyl ester, [trans,trans] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/94840-77-4.gif)
