3-amino-3-(5-methylfuran-2-yl)propanoic acid

• ChemBase ID: 35863
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(oc(cc1)C)C(CC(=O)O)N
• Canonical SMILES: Cc1ccc(o1)C(CC(=O)O)N
• InChI: InChI=1S/C8H11NO3/c1-5-2-3-7(12-5)6(9)4-8(10)11/h2-3,6H,4,9H2,1H3,(H,10,11)
• InChIKey: QOWQYAAGGVGLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(5-methylfuran-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(5-methylfuran-2-yl)propanoic acid
• Synonyms: 3-Amino-3-(5-methyl-2-furyl)propanoic acid; 3-amino-3-(5-methylfuran-2-yl)propanoic acid

Database IDs

• CAS Number: 439121-19-4
• MDL Number: MFCD02661897
• PubChem SID: 160999170
• PubChem CID: 3815719

CALCULATED PROPERTIES

• Acid pKa: 3.7815475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1330886
• LogD (pH = 7.4): -2.1576087
• Log P: -2.129331
• Molar Refractivity: 42.5262 cm^3
• Polarizability: 16.57147 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.98

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%