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Molecule
5-Aminolevulinic Acid
CAS: 106-60-5 · C5H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-60-5
- Molecular Formula
- C5H9NO3
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
106-60-5
SMILES
NCC(=O)CCC(=O)O
InChI Key
ZGXJTSGNIOSYLO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
Names and Synonyms
- 5-Aminolevulinic Acid Synonym
- Pentanoic acid, 5-amino-4-oxo- Synonym
- Levulinic acid, 5-amino- Synonym
- 5-Amino-4-oxopentanoic acid Synonym
- δ-Aminolevulinic acid Synonym
- 5-Aminolevulinic acid Synonym
- Aminolevulinic acid Synonym
- Aladerm Synonym
- Kerastick Synonym
- Alasens Synonym
- Levulan Synonym
- 5-ALA Synonym
- Pentakeep S Synonym
- Pentakeep V Synonym
- BF 200ALA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 5-Aminolevulinic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -0.6210000000000004 | RDKit |
| -0.621 | RDKit | |
| Molar Refractivity | 30.931199999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 131.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO3.
