8-amino-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 11270
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1N)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(N)c(cc2)O
• InChI: InChI=1S/C10H9NO3/c1-5-4-8(13)14-10-6(5)2-3-7(12)9(10)11/h2-4,12H,11H2,1H3
• InChIKey: OBCTUTOUGBMEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-amino-7-hydroxy-4-methylchromen-2-one
• Synonyms: 8-Amino-7-hydroxy-4-methyl-chromen-2-one; 8-amino-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02231267
• PubChem SID: 160974577
• PubChem CID: 5310473

CALCULATED PROPERTIES

• Acid pKa: 8.650557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9490904
• LogD (pH = 7.4): 0.9266052
• Log P: 0.95026296
• Molar Refractivity: 52.5119 cm^3
• Polarizability: 19.30591 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.235

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%