7-hydroxy-4-(pyridin-4-yl)-2H-chromen-2-one hydrate

• ChemBase ID: 10056
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)c1ccncc1)O.O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1ccncc1.O
• InChI: InChI=1S/C14H9NO3.H2O/c16-10-1-2-11-12(9-3-5-15-6-4-9)8-14(17)18-13(11)7-10;/h1-8,16H;1H2
• InChIKey: ABTZDRKXDZZFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(pyridin-4-yl)-2H-chromen-2-one hydrate
• IUPAC Traditional name: 7-hydroxy-4-(pyridin-4-yl)chromen-2-one hydrate
• Synonyms: 7-Hydroxy-4-(pyridin-4-yl)coumarin monohydrate

Database IDs

• CAS Number: 386704-08-1
• MDL Number: MFCD01941324
• PubChem SID: 160973363
• PubChem CID: 5702838

CALCULATED PROPERTIES

• Acid pKa: 7.712663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6424794
• LogD (pH = 7.4): 1.5236092
• Log P: 1.6953205
• Molar Refractivity: 74.9253 cm^3
• Polarizability: 24.98876 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C(dec); >300(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false