5-amino-4-oxo(3-13C)pentanoic acid hydrochloride

• ChemBase ID: 134707
• Molecular Formular: C5H10ClNO3
• Molecular Mass: 168.58345484
• Monoisotopic Mass: 168.0382757
• SMILES: C([13CH2]C(=O)CN)C(=O)O.Cl
• Canonical SMILES: NCC(=O)[13CH2]CC(=O)O.Cl
• InChI: InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H/i1+1
• InChIKey: ZLHFONARZHCSET-YTBWXGASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-oxo(3-^1^3C)pentanoic acid hydrochloride
• IUPAC Traditional name: 5-amino-4-oxo(3-^1^3C)pentanoic acid hydrochloride
• Synonyms: 5-Amino-4-oxopentanoic Acid-13C; Hydrochloride; δ-Aminolevulinic-13C Acid Hydrochloride; Aminolevulinic-13C Acid Hydrochloride; 5-ALA HCl-13C; Levulan-13C; 5-Aminolevulinic Acid-3-13C Hydrochloride; 5-Aminolevulinic acid-3-13C hydrochloride; 5-氨基酮戊酸-3-13C 盐酸盐

Database IDs

• MDL Number: MFCD00143417
• PubChem SID: 162228983
• PubChem CID: 12358378

CALCULATED PROPERTIES

• Acid pKa: 4.0531516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2572048
• LogD (pH = 7.4): -3.3702924
• Log P: -3.2526455
• Molar Refractivity: 30.4478 cm^3
• Polarizability: 12.14889 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 149-153°C; 156 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 168.58 by atom % calculation
• Linear Formula: H2NCH2CO13CH2CH2CO2H · HCl

DETAILS

Sigma Aldrich - 593834

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A611782

Naturally occurring amino acid; precursor of tetrapyrroles in the biosynthesis of chlorophyll and heme. Antineoplastic (photosensitizer).

REFERENCES

• Sisler, E.C., et al.: Physiol. Plant., 16, 315 (1963)
• Herdeis, C., et al.: Arch. Pharm., 317, 304 (1963)
• Peng, Q., et al.: Cancer, 79, 2282(1963)