2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetohydrazide

• ChemBase ID: 59779
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NN)C
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H12N2O4/c1-7-4-12(16)18-10-5-8(2-3-9(7)10)17-6-11(15)14-13/h2-5H,6,13H2,1H3,(H,14,15)
• InChIKey: UFDAEMFJMQOINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetohydrazide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]acetohydrazide
• Synonyms: 2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-acetohydrazide; (4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid hydrazide

Database IDs

• CAS Number: 69321-36-4
• MDL Number: MFCD01171554
• PubChem SID: 162064542
• PubChem CID: 155293

CALCULATED PROPERTIES

• Acid pKa: 11.692421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29822937
• LogD (pH = 7.4): 0.29961002
• Log P: 0.29964796
• Molar Refractivity: 64.6847 cm^3
• Polarizability: 24.58098 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.393

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%