2-amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36434
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(ccc2c(c1)c(=O)c(c(o2)N)C=O)C
• Canonical SMILES: O=Cc1c(N)oc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(14)8(5-13)11(12)15-9/h2-5H,12H2,1H3
• InChIKey: ZUOLPKRXZRWAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6-methyl-4-oxochromene-3-carbaldehyde
• Synonyms: 2-Amino-6-methyl-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 68301-75-7
• MDL Number: MFCD00138945
• PubChem SID: 160999741
• PubChem CID: 1478325

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.110321
• LogD (pH = 7.4): 1.1103294
• Log P: 1.1103294
• Molar Refractivity: 64.4142 cm^3
• Polarizability: 20.443367 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false