2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid

• ChemBase ID: 59860
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C16H12O5/c1-9(15(17)18)20-10-6-7-12-11-4-2-3-5-13(11)16(19)21-14(12)8-10/h2-9H,1H3,(H,17,18)
• InChIKey: HWXAMSOIQRTWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({6-oxobenzo[c]chromen-3-yl}oxy)propanoic acid
• Synonyms: 2-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid; 2-[(6-Oxo-6H-benzo[c]chromen-3-yl)oxy]-propanoic acid

Database IDs

• CAS Number: 303016-29-7
• MDL Number: MFCD01238905
• PubChem SID: 162064623
• PubChem CID: 2771989

CALCULATED PROPERTIES

• Acid pKa: 3.1662204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5054446
• LogD (pH = 7.4): -0.63679373
• Log P: 2.8144038
• Molar Refractivity: 73.9808 cm^3
• Polarizability: 29.817614 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