3-(2-chloropropyl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 183214
• Molecular Formular: C13H13ClO3
• Molecular Mass: 252.69352
• Monoisotopic Mass: 252.05532196
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(Cl)C
• Canonical SMILES: CC(Cc1c(=O)oc2c(c1C)ccc(c2)O)Cl
• InChI: InChI=1S/C13H13ClO3/c1-7(14)5-11-8(2)10-4-3-9(15)6-12(10)17-13(11)16/h3-4,6-7,15H,5H2,1-2H3
• InChIKey: PPDXTUNCVJVQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-chloropropyl)-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164239124
• PubChem CID: 6285383

CALCULATED PROPERTIES

• Acid pKa: 7.774967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9515111
• LogD (pH = 7.4): 2.8021345
• Log P: 2.9537964
• Molar Refractivity: 66.1681 cm^3
• Polarizability: 25.509968 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds