3-amino-2-(furan-2-yl)propanoic acid

• ChemBase ID: 815380
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C(=O)(C(CN)c1occc1)O
• Canonical SMILES: NCC(c1ccco1)C(=O)O
• InChI: InChI=1S/C7H9NO3/c8-4-5(7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)
• InChIKey: SZWINTHUWCLCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(furan-2-yl)propanoic acid
• Synonyms: 3-amino-2-(furan-2-yl)propanoic acid

Database IDs

• CAS Number: 1060814-74-5

CALCULATED PROPERTIES

• Acid pKa: 3.4101284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4388516
• LogD (pH = 7.4): -2.4385457
• Log P: -2.4370334
• Molar Refractivity: 37.7632 cm^3
• Polarizability: 14.819154 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%