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(Βs)-Β-Amino-4-Nitrobenzenebutanoic Acid
CAS: 270062-87-8 | C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270062-87-8
Molecular Formula:
C10H12N2O4
Molecular Mass:
224.22 g/mol
Names and Synonyms:
(Βs)-Β-Amino-4-Nitrobenzenebutanoic Acid
Benzenebutanoic acid, β-amino-4-nitro-, (βS)-
(βS)-β-Amino-4-nitrobenzenebutanoic acid
(3S)-3-Amino-4-(4-nitrophenyl)butanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)/t8-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
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 | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999998 g/mol | RDKit | |
| 224.079706864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMTCEKUITUZDPM-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-4-nitrobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.46000000000001 Ų | RDKit |
| LogP | 0.9392999999999998 | RDKit |
| Molar Refractivity | 57.02860000000002 | RDKit |
