4-(methylamino)-2H-chromen-2-one

• ChemBase ID: 242310
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(c2c(oc1=O)cccc2)NC
• Canonical SMILES: CNc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-11-8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6,11H,1H3
• InChIKey: CWLKMQXURQSPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-2H-chromen-2-one
• IUPAC Traditional name: 4-(methylamino)chromen-2-one
• Synonyms: 4-(methylamino)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02253277
• PubChem SID: 164298220
• PubChem CID: 2754626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8250826
• LogD (pH = 7.4): 0.8252106
• Log P: 0.8252122
• Molar Refractivity: 49.873 cm^3
• Polarizability: 18.671772 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%