6-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 806731
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc2c(cc1O)CCC(O2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)O
• InChI: InChI=1S/C10H10O4/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9,11H,1,3H2,(H,12,13)
• InChIKey: OEPFJOJFTVSOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-6-HYDROXY-

Database IDs

• CAS Number: 81498-19-3

CALCULATED PROPERTIES

• Acid pKa: 3.2875957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5082329
• LogD (pH = 7.4): -1.7437936
• Log P: 1.686406
• Molar Refractivity: 48.2426 cm^3
• Polarizability: 18.81435 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%