2-[(furan-2-ylmethyl)amino]acetic acid

• ChemBase ID: 124585
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(occc1)CNCC(=O)O
• Canonical SMILES: OC(=O)CNCc1ccco1
• InChI: InChI=1S/C7H9NO3/c9-7(10)5-8-4-6-2-1-3-11-6/h1-3,8H,4-5H2,(H,9,10)
• InChIKey: NDTZKVFBYRLVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [(furan-2-ylmethyl)amino]acetic acid
• Synonyms: 2-((furan-2-ylmethyl)amino)acetic acid

Database IDs

• PubChem SID: 162218938
• PubChem CID: 16495007

CALCULATED PROPERTIES

• Acid pKa: 1.599974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3980296
• LogD (pH = 7.4): -2.4294684
• Log P: -2.3978412
• Molar Refractivity: 37.7815 cm^3
• Polarizability: 14.819107 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true