7-hydroxy-4-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 232426
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2C(C)C
• InChI: InChI=1S/C12H12O3/c1-7(2)10-6-12(14)15-11-5-8(13)3-4-9(10)11/h3-7,13H,1-2H3
• InChIKey: ZPZNGNXYGLIIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-isopropylchromen-2-one
• Synonyms: 7-Hydroxy-4-isopropyl-chromen-2-one

Database IDs

• CAS Number: 23251-28-7
• MDL Number: MFCD04612954
• PubChem SID: 164288336
• PubChem CID: 5688256

CALCULATED PROPERTIES

• Acid pKa: 7.7816815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5085266
• LogD (pH = 7.4): 2.3610766
• Log P: 2.5107768
• Molar Refractivity: 56.9611 cm^3
• Polarizability: 21.825258 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%