7-hydroxy-4-propyl-2H-chromen-2-one

• ChemBase ID: 59903
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12oc(=O)cc(c1ccc(c2)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3
• InChIKey: GQJVOVBBBZRUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-propylchromen-2-one
• Synonyms: 7-Hydroxy-4-propyl-2H-chromen-2-one

Database IDs

• CAS Number: 19225-02-6
• MDL Number: MFCD00052608
• PubChem SID: 162064666
• PubChem CID: 5322246

CALCULATED PROPERTIES

• Acid pKa: 7.7900023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6661186
• LogD (pH = 7.4): 2.5210283
• Log P: 2.6683261
• Molar Refractivity: 57.0135 cm^3
• Polarizability: 21.825396 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: null%
• Classification: Derivatives & analogs of Natural Compounds