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Molecule
Pentanoic Acid, 5-Amino-4-Oxo-, Methyl Ester, Hydrochloride (1:1)
CAS: 79416-27-6 · C6H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79416-27-6
- Molecular Formula
- C6H12ClNO3
- Molecular Mass
- 181.62 g/mol
Identifiers
CAS Registry Number
79416-27-6
SMILES
COC(=O)CCC(=O)CN.Cl
InChI Key
UJYSYPVQHFNBML-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H
Names and Synonyms
- Pentanoic Acid, 5-Amino-4-Oxo-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1) Synonym
- Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride Synonym
- Methyl 5-aminolevulinate hydrochloride Synonym
- Methyl 5-amino-4-oxopentanoate hydrochloride Synonym
- P 1202 Synonym
- Methyl aminolevulinate hydrochloride Synonym
- Metvix Synonym
- 5-Amino-4-oxopentanoic acid methyl ester hydrochloride Synonym
- δ-Aminolevulinic acid methyl ester hydrochloride Synonym
- 5-Aminolevulinic acid methyl ester hydrochloride Synonym
- Methyl ALA ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.62 g/mol | CAS Common Chemistry |
| 181.619 g/mol | RDKit | |
| 181.616 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)CCC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UJYSYPVQHFNBML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.0-121.0 °C | CAS Common Chemistry |
| Name | Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | -0.11080000000000007 | RDKit |
| -0.1108 | RDKit | |
| Molar Refractivity | 42.55940000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 181.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 181.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClNO3.
