methyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 812984
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(COc2ccc(cc2C1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C12H14O4/c1-14-10-3-4-11-8(6-10)5-9(7-16-11)12(13)15-2/h3-4,6,9H,5,7H2,1-2H3
• InChIKey: WERLGODIYDNVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: 6-METHOXY-CHROMAN-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885271-68-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6669065
• LogD (pH = 7.4): 1.6669065
• Log P: 1.6669065
• Molar Refractivity: 57.75 cm^3
• Polarizability: 22.787413 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%