2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

• ChemBase ID: 59853
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O)CCC3
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H14O5/c1-8-12(19-7-13(16)17)6-5-10-9-3-2-4-11(9)15(18)20-14(8)10/h5-6H,2-4,7H2,1H3,(H,16,17)
• InChIKey: HKXCRPJJBYNWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• IUPAC Traditional name: ({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• Synonyms: 2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetic acid; [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid; [(6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]-chromen-7-yl)oxy]acetic acid

Database IDs

• CAS Number: 314743-72-1
• MDL Number: MFCD02059282
• PubChem SID: 162064616
• PubChem CID: 2789358

CALCULATED PROPERTIES

• Acid pKa: 3.1897907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.006003698
• LogD (pH = 7.4): -1.1543405
• Log P: 2.292881
• Molar Refractivity: 70.5755 cm^3
• Polarizability: 27.183924 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false