5-(2-methylcyclopropyl)furan-2-carboxylic acid

• ChemBase ID: 242502
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C1(c2oc(cc2)C(=O)O)CC1C
• Canonical SMILES: CC1CC1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-5-4-6(5)7-2-3-8(12-7)9(10)11/h2-3,5-6H,4H2,1H3,(H,10,11)
• InChIKey: PZVUYARJEJLOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylcyclopropyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methylcyclopropyl)furan-2-carboxylic acid
• Synonyms: 5-(2-methylcyclopropyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11179500
• PubChem SID: 164298412
• PubChem CID: 43140236

CALCULATED PROPERTIES

• Acid pKa: 3.1543944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71858877
• LogD (pH = 7.4): -1.8517005
• Log P: 1.601425
• Molar Refractivity: 42.5968 cm^3
• Polarizability: 16.14266 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%