2-methyl-5-(1,2,3,4-tetrahydroxybutyl)furan-3-carboxylic acid

• ChemBase ID: 249728
• Molecular Formular: C10H14O7
• Molecular Mass: 246.21396
• Monoisotopic Mass: 246.07395279
• SMILES: c1(cc(oc1C)C(C(C(O)CO)O)O)C(=O)O
• Canonical SMILES: OCC(C(C(c1oc(c(c1)C(=O)O)C)O)O)O
• InChI: InChI=1S/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)
• InChIKey: QCJQVLKXEYQMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1,2,3,4-tetrahydroxybutyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(1,2,3,4-tetrahydroxybutyl)furan-3-carboxylic acid
• Synonyms: 2-methyl-5-(1,2,3,4-tetrahydroxybutyl)-3-furoic acid

Database IDs

• CAS Number: 14048-58-9
• MDL Number: MFCD07324814
• PubChem SID: 164305638
• PubChem CID: 4962630

CALCULATED PROPERTIES

• Acid pKa: 4.1260815
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.1565938
• LogD (pH = 7.4): -4.8500867
• Log P: -1.767718
• Molar Refractivity: 55.5582 cm^3
• Polarizability: 21.431559 Å^3
• Polar Surface Area: 131.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.08

Product Information

• Purity: 95%