ethyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 812981
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(COc2c(cccc2C1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C13H16O4/c1-3-16-13(14)10-7-9-5-4-6-11(15-2)12(9)17-8-10/h4-6,10H,3,7-8H2,1-2H3
• InChIKey: BGEXBXDZLXKFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: ethyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: 8-METHOXY-CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 221185-47-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0237145
• LogD (pH = 7.4): 2.0237145
• Log P: 2.0237145
• Molar Refractivity: 62.4986 cm^3
• Polarizability: 24.624216 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%