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

• ChemBase ID: 278436
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: c1(C(C(=O)O)C)oc(cc1)C
• Canonical SMILES: CC(c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C8H10O3/c1-5-3-4-7(11-5)6(2)8(9)10/h3-4,6H,1-2H3,(H,9,10)
• InChIKey: PTZBYFNTSYSKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)propanoic acid
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)propanoic acid
• Synonyms: 2-(5-methylfuran-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD14602281
• PubChem SID: 164334346
• PubChem CID: 23726632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10854188
• LogD (pH = 7.4): -1.6099494
• Log P: 1.4137883
• Molar Refractivity: 39.4807 cm^3
• Polarizability: 15.043133 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.21421

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%