methyl 7-methoxy-2H-chromene-3-carboxylate

• ChemBase ID: 812968
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1c(cc2OCC(=Cc2c1)C(=O)OC)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(=C2)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-14-10-4-3-8-5-9(12(13)15-2)7-16-11(8)6-10/h3-6H,7H2,1-2H3
• InChIKey: HQIVJFUNDNIKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-2H-chromene-3-carboxylate
• Synonyms: 7-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 86236-08-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8333275
• LogD (pH = 7.4): 1.8333275
• Log P: 1.8333275
• Molar Refractivity: 58.6259 cm^3
• Polarizability: 22.612799 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%