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

• ChemBase ID: 60111
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(ccc1)C(N)(C)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccco1)(N)C
• InChI: InChI=1S/C7H9NO3/c1-7(8,6(9)10)5-3-2-4-11-5/h2-4H,8H2,1H3,(H,9,10)
• InChIKey: FKVAWEVSZYLWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18447641
• PubChem SID: 162025852
• PubChem CID: 13635559

CALCULATED PROPERTIES

• Acid pKa: 1.819482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9747764
• LogD (pH = 7.4): -2.1266239
• Log P: -1.9733124
• Molar Refractivity: 37.4655 cm^3
• Polarizability: 14.817408 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false