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

• ChemBase ID: 247974
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c12C(=O)CCOc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H9NO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4,10H2
• InChIKey: BBARYAQCKDIKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-amino-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-amino-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD14526813
• PubChem SID: 164303884
• PubChem CID: 20070983

CALCULATED PROPERTIES

• Acid pKa: 14.43866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46716267
• LogD (pH = 7.4): 0.48243952
• Log P: 0.48263788
• Molar Refractivity: 45.7647 cm^3
• Polarizability: 16.99871 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%