ethyl 6-methoxy-2H-chromene-3-carboxylate

• ChemBase ID: 813527
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(ccc2OCC(=Cc2c1)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C13H14O4/c1-3-16-13(14)10-6-9-7-11(15-2)4-5-12(9)17-8-10/h4-7H,3,8H2,1-2H3
• InChIKey: QNUWBOZJFBGFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-2H-chromene-3-carboxylate
• Synonyms: 6-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 57543-61-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1901355
• LogD (pH = 7.4): 2.1901355
• Log P: 2.1901355
• Molar Refractivity: 63.3745 cm^3
• Polarizability: 24.448376 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%