7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

• ChemBase ID: 35213
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c12c(c(ccc1c(cc(=O)o2)C)O)C=O
• Canonical SMILES: O=Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C11H8O4/c1-6-4-10(14)15-11-7(6)2-3-9(13)8(11)5-12/h2-5,13H,1H3
• InChIKey: RTHHSXOVIJWFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde
• IUPAC Traditional name: 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
• Synonyms: 4μ8C; 7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

Database IDs

• CAS Number: 14003-96-4
• MDL Number: MFCD12027255
• PubChem SID: 160998520
• PubChem CID: 12934390

CALCULATED PROPERTIES

• Acid pKa: 6.8278317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1218965
• LogD (pH = 7.4): 1.4786124
• Log P: 2.1416912
• Molar Refractivity: 54.3955 cm^3
• Polarizability: 20.077393 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 425°C
• Density: 1.541
• Refractive Index: 1.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base