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(S)-4-(4-Aminobenzyl)-2-Oxazolidinone
CAS: 152305-23-2 | C10H12N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
152305-23-2
Molecular Formula:
C10H12N2O2
Molecular Mass:
192.22 g/mol
Names and Synonyms:
(S)-4-(4-Aminobenzyl)-2-Oxazolidinone
2-Oxazolidinone, 4-[(4-aminophenyl)methyl]-, (4S)-
2-Oxazolidinone, 4-[(4-aminophenyl)methyl]-, (S)-
(4S)-4-[(4-Aminophenyl)methyl]-2-oxazolidinone
(S)-4-(4-Aminobenzyl)-2-oxazolidinone
ZTR 5
(4S)-4-(4-Aminobenzyl)-1,3-oxazolidin-2-one
(4S)-4-Aminophenylmethyl-oxazolidine-2-one
(S)-4-(4-Aminobenzyl)-1,3-oxazolidin-2-one
(4S)-4-[(4-Aminophenyl)methyl]-1,3-oxazolidin-2-one
2-Oxazolidinone 4-[(4-aminophenyl)methyl]-, (4S)-
Identifiers:
SMILES:
Nc1ccc(C[C@H]2COC(O)=N2)cc1
InChI:
InChI=1S/C10H12N2O2/c11-8-3-1-7(2-4-8)5-9-6-14-10(13)12-9/h1-4,9H,5-6,11H2,(H,12,13)/t9-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.22 g/mol | CAS Common Chemistry |
| 192.21800000000002 g/mol | RDKit | |
| 192.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(N1)CC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O2/c11-8-3-1-7(2-4-8)5-9-6-14-10(13)12-9/h1-4,9H,5-6,11H2,(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNAVSKJKDPLWBD-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (S)-4-(4-Aminobenzyl)-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 1.1241 | RDKit |
| Molar Refractivity | 54.36220000000001 | RDKit |
