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

• ChemBase ID: 93525
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: o1c2ccc(cc2c(=O)c(c1N)C=O)F
• Canonical SMILES: O=Cc1c(N)oc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C10H6FNO3/c11-5-1-2-8-6(3-5)9(14)7(4-13)10(12)15-8/h1-4H,12H2
• InChIKey: XXNARJSQOPJACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288399-47-3
• MDL Number: MFCD00139062
• PubChem SID: 162080210
• PubChem CID: 2060093

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73960185
• LogD (pH = 7.4): 0.7396099
• Log P: 0.73961
• Molar Refractivity: 59.5894 cm^3
• Polarizability: 18.451588 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.877

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%