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

• ChemBase ID: 12614
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1ccoc1C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1ccco1)N
• InChI: InChI=1S/C7H9NO3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)
• InChIKey: YIKVKIOGYSPIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(furan-2-yl)propanoic acid
• Synonyms: 3-Amino-3-furan-2-yl-propionic acid; 2-(1-Amino-2-carboxyethyl)furan; 3-Amino-3-(fur-2-yl)propanoic acid; 3-amino-3-(2-furyl)propanoic acid

Database IDs

• CAS Number: 73456-99-2; 127024-32-2
• MDL Number: MFCD01014233
• PubChem SID: 160975921
• PubChem CID: 565849

CALCULATED PROPERTIES

• Acid pKa: 3.5526402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3309774
• LogD (pH = 7.4): -2.3619714
• Log P: -2.3292232
• Molar Refractivity: 37.3765 cm^3
• Polarizability: 14.8187275 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%