(2S)-2-amino-2-(furan-2-yl)acetic acid

• ChemBase ID: 813405
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: [C@@H](C(=O)O)(c1occc1)N
• Canonical SMILES: OC(=O)[C@H](c1ccco1)N
• InChI: InChI=1S/C6H7NO3/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1
• InChIKey: DYFYPSCJKBYYNK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(furan-2-yl)acetic acid
• IUPAC Traditional name: (S)-amino(furan-2-yl)acetic acid
• Synonyms: (S)-2-amino-2-(furan-2-yl)acetic acid

Database IDs

• CAS Number: 64757-64-8

CALCULATED PROPERTIES

• Acid pKa: 1.6587865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4075327
• LogD (pH = 7.4): -2.639528
• Log P: -2.4048507
• Molar Refractivity: 32.7522 cm^3
• Polarizability: 12.997903 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%