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5-Aminolevulinic Acid
CAS: 106-60-5 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-60-5
Molecular Formula:
C5H9NO3
Molecular Weight:
131.131 g/mol
Names and Synonyms:
5-Aminolevulinic Acid
Pentanoic acid, 5-amino-4-oxo-
Levulinic acid, 5-amino-
5-Amino-4-oxopentanoic acid
δ-Aminolevulinic acid
5-Aminolevulinic acid
Aminolevulinic acid
Aladerm
Kerastick
Alasens
Levulan
5-ALA
Pentakeep S
Pentakeep V
BF 200ALA
Identifiers:
SMILES:
NCC(=O)CCC(=O)O
InChI:
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.39 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6210000000000004 | RDKit |
| molecular_mass | 131.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(=O)CN None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-119 °C None | Legacy Database |
| cas-name | 5-Aminolevulinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.931199999999993 | RDKit |
