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Molecule
Aminolevulinic Acid Hydrochloride
CAS: 5451-09-2 · C5H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5451-09-2
- Molecular Formula
- C5H10ClNO3
- Molecular Mass
- 167.59 g/mol
Identifiers
CAS Registry Number
5451-09-2
SMILES
Cl.NCC(=O)CCC(=O)O
InChI Key
ZLHFONARZHCSET-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H
Names and Synonyms
- Aminolevulinic Acid Hydrochloride Common Name
- Pentanoic acid, 5-amino-4-oxo-, hydrochloride (1:1) Synonym
- Levulinic acid, 5-amino-, hydrochloride Synonym
- Pentanoic acid, 5-amino-4-oxo-, hydrochloride Synonym
- δ-Aminolevulinic acid hydrochloride Synonym
- 5-Aminolevulinic acid hydrochloride Synonym
- Aminolevulinic acid hydrochloride Synonym
- 5-Amino-4-oxopentanoic acid hydrochloride Synonym
- 5-Aminolaevulinic acid hydrochloride Synonym
- Levulan Kerastick Synonym
- Ameluz Synonym
- Gliolan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.59 g/mol | CAS Common Chemistry |
| 167.592 g/mol | RDKit | |
| 167.589 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CCC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLHFONARZHCSET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Aminolevulinic acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -0.19920000000000032 | RDKit |
| -0.1992 | RDKit | |
| Molar Refractivity | 38.17920000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 167.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 167.59 g/mol. Edit any field — others recompute live.
