4-carboxy-2-oxobutan-1-aminium chloride

• ChemBase ID: 107541
• Molecular Formular: C5H10ClNO3
• Molecular Mass: 167.5908
• Monoisotopic Mass: 167.03492087
• SMILES: [Cl-].[NH3+]CC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)C[NH3+].[Cl-]
• InChI: InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H
• InChIKey: ZLHFONARZHCSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carboxy-2-oxobutan-1-aminium chloride
• IUPAC Traditional name: 4-carboxy-2-oxobutan-1-aminium chloride
• Synonyms: 5-Aminolevulinic acid; delta-AMINOLEVULINIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 5451-09-2
• EC Number: 226-679-5
• PubChem SID: 162093811
• PubChem CID: 9815326

CALCULATED PROPERTIES

• Acid pKa: 4.0531516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2572048
• LogD (pH = 7.4): -3.3702924
• Log P: -3.2526455
• Molar Refractivity: 41.7406 cm^3
• Polarizability: 12.107922 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: OI1640000

DETAILS

MP Biomedicals - 05204108

MP Biomedicals Rare Chemical collection