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

• ChemBase ID: 807650
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1cc2c(cc1OC)CCC(O2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCC(O2)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-14-8-3-5-9-7(6-8)2-4-10(15-9)11(12)13/h3,5-6,10H,2,4H2,1H3,(H,12,13)
• InChIKey: TYIMOLJFMUBRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99199-69-6

CALCULATED PROPERTIES

• Acid pKa: 3.399755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2555083
• LogD (pH = 7.4): -1.5706775
• Log P: 1.8323001
• Molar Refractivity: 52.7249 cm^3
• Polarizability: 20.710627 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%