2-amino-6,8-dimethyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36431
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(cc(c2c(c1)c(=O)c(c(o2)N)C=O)C)C
• Canonical SMILES: O=Cc1c(N)oc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C12H11NO3/c1-6-3-7(2)11-8(4-6)10(15)9(5-14)12(13)16-11/h3-5H,13H2,1-2H3
• InChIKey: NATAUNOXQFPAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,8-dimethyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6,8-dimethyl-4-oxochromene-3-carbaldehyde
• Synonyms: 2-Amino-6,8-dimethyl-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD09261020
• PubChem SID: 160999738
• PubChem CID: 12689251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6237421
• LogD (pH = 7.4): 1.6237507
• Log P: 1.6237508
• Molar Refractivity: 69.4554 cm^3
• Polarizability: 22.203794 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