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Molecule
N-(4-Aminobenzoyl)-Β-Alanine
CAS: 7377-08-4 · C10H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7377-08-4
- Molecular Formula
- C10H12N2O3
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
7377-08-4
SMILES
Nc1ccc(C(=O)NCCC(=O)O)cc1
InChI Key
VHAXWROFYVPXMZ-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(4-Aminobenzoyl)-Β-Alanine Synonym
- β-Alanine, N-(4-aminobenzoyl)- Synonym
- β-Alanine, N-(p-aminobenzoyl)- Synonym
- N-(4-Aminobenzoyl)-β-alanine Synonym
- p-Amino-N-benzoyl-β-alanine Synonym
- 3-(4-Aminobenzoylamino)propionic acid Synonym
- 3-[(4-Aminobenzoyl)amino]propanoic acid Synonym
- 3-[(4-Aminophenyl)formamido]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.217 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 |
| 0.4733 | RDKit | |
| Molar Refractivity | 55.44040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 208.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O3.
