6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 254336
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12C(=O)CCOc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3
• InChIKey: LQIYOSKKKUPTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-methoxy-2,3-dihydro-4H-chromen-4-one; 6-Methoxychroman-4-one

Database IDs

• CAS Number: 5802-17-5
• MDL Number: MFCD00190159
• PubChem SID: 164310246
• PubChem CID: 4612168

CALCULATED PROPERTIES

• Acid pKa: 14.249081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1538925
• LogD (pH = 7.4): 1.1538925
• Log P: 1.1538925
• Molar Refractivity: 47.5275 cm^3
• Polarizability: 18.381687 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%; 95+%