6-amino-4H-chromen-4-one

• ChemBase ID: 114693
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12c(=O)ccoc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H7NO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,10H2
• InChIKey: MBBFNMNVDPOREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4H-chromen-4-one
• IUPAC Traditional name: 6-aminochromen-4-one
• Synonyms: 6-amino-4H-chromen-4-one

Database IDs

• CAS Number: 98589-40-3
• MDL Number: MFCD08447018
• PubChem SID: 162101304
• PubChem CID: 19438826

CALCULATED PROPERTIES

• Acid pKa: 15.525945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83339256
• LogD (pH = 7.4): 0.8404637
• Log P: 0.8405546
• Molar Refractivity: 45.9885 cm^3
• Polarizability: 16.751383 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.426

Product Information

• Purity: 95+%