2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 112376
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: NC(Cn1ccc(=O)c(O)c1)C(=O)O
• Canonical SMILES: OC(=O)C(Cn1ccc(=O)c(c1)O)N
• InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)
• InChIKey: WZNJWVWKTVETCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: @mimosine; mimosine
• Synonyms: MIMOSINE; leucenol

Database IDs

• CAS Number: 500-44-7
• EC Number: 207-905-1
• PubChem SID: 162098244
• PubChem CID: 3862
• CHEMBL: 251433
• Chemspider ID: 3728
• DrugBank ID: DB01055
• Wikipedia Title: Mimosine

CALCULATED PROPERTIES

• Acid pKa: 1.9351499
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.959101
• LogD (pH = 7.4): -2.9720697
• Log P: -2.9591975
• Molar Refractivity: 48.6582 cm^3
• Polarizability: 18.249966 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291°C

DETAILS

MP Biomedicals - 05223649

MP Biomedicals Rare Chemical collection