4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 113754
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(oc2c1C(O)CCC2)C(=O)O)C
• Canonical SMILES: OC1CCCc2c1c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h6,11H,2-4H2,1H3,(H,12,13)
• InChIKey: OTWYAVWSDOKNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
• Synonyms: 4-Hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04026789
• PubChem SID: 162098771
• PubChem CID: 663037

CALCULATED PROPERTIES

• Acid pKa: 2.9887543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2827815
• LogD (pH = 7.4): -2.2858782
• Log P: 1.1900336
• Molar Refractivity: 49.7755 cm^3
• Polarizability: 18.567244 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.624

Product Information

• Purity: 95+%