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

• ChemBase ID: 234425
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(oc2c(c1=O)cc(cc2)OC)N)C=O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c(o2)N)C=O
• InChI: InChI=1S/C11H9NO4/c1-15-6-2-3-9-7(4-6)10(14)8(5-13)11(12)16-9/h2-5H,12H2,1H3
• InChIKey: FMYYFKHTWRVDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68301-78-0
• MDL Number: MFCD06356452
• PubChem SID: 164290335
• PubChem CID: 2497385

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4392282
• LogD (pH = 7.4): 0.43923667
• Log P: 0.4392368
• Molar Refractivity: 65.8362 cm^3
• Polarizability: 21.231716 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%