7-methoxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802992
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C1C(Oc2cc(ccc2C1)OC)C(=O)O
• Canonical SMILES: COc1cc2OC(CCc2cc1)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-14-8-4-2-7-3-5-9(11(12)13)15-10(7)6-8/h2,4,6,9H,3,5H2,1H3,(H,12,13)
• InChIKey: QVZKSURYXLKRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-METHOXYCHROMANE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944899-78-9

CALCULATED PROPERTIES

• Acid pKa: 3.4107685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2449731
• LogD (pH = 7.4): -1.5678686
• Log P: 1.8323001
• Molar Refractivity: 52.7249 cm^3
• Polarizability: 20.711493 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%