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N-(4-Aminobenzoyl)-Β-Alanine
CAS: 7377-08-4 | C10H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7377-08-4
Molecular Formula:
C10H12N2O3
Molecular Mass:
208.22 g/mol
Names and Synonyms:
N-(4-Aminobenzoyl)-Β-Alanine
β-Alanine, N-(4-aminobenzoyl)-
β-Alanine, N-(p-aminobenzoyl)-
N-(4-Aminobenzoyl)-β-alanine
p-Amino-N-benzoyl-β-alanine
3-(4-Aminobenzoylamino)propionic acid
3-[(4-Aminobenzoyl)amino]propanoic acid
3-[(4-Aminophenyl)formamido]propanoic acid
Identifiers:
SMILES:
Nc1ccc(C(=O)NCCC(=O)O)cc1
InChI:
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
Key Properties
Melting Point
148-149 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
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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 | 208.22 g/mol | CAS Common Chemistry |
| 208.217 g/mol | RDKit | |
| 208.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VHAXWROFYVPXMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | N-(4-Aminobenzoyl)-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.47329999999999955 | RDKit |
| Molar Refractivity | 55.44040000000001 | RDKit |
