3-amino-2-[(furan-2-yl)methyl]propanoic acid

• ChemBase ID: 810123
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(=O)(C(CN)Cc1occc1)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)
• InChIKey: WXDMYLMRBBQWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(furan-2-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-(furan-2-ylmethyl)propanoic acid
• Synonyms: 3-AMINO-2-(FURAN-2-YLMETHYL)PROPANOIC ACID

Database IDs

• CAS Number: 910444-20-1

CALCULATED PROPERTIES

• Acid pKa: 3.7064106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1530466
• LogD (pH = 7.4): -2.1480873
• Log P: -2.1477623
• Molar Refractivity: 42.5182 cm^3
• Polarizability: 16.64526 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%