2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoic acid

• ChemBase ID: 59869
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)O)C)cc3)CCCC2
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C16H16O5/c1-9(15(17)18)20-10-6-7-12-11-4-2-3-5-13(11)16(19)21-14(12)8-10/h6-9H,2-5H2,1H3,(H,17,18)
• InChIKey: ULRQUCQIGHCXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoic acid
• Synonyms: 2-[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoic acid

Database IDs

• CAS Number: 313471-13-5
• MDL Number: MFCD01540189
• PubChem SID: 162064632
• PubChem CID: 2771987

CALCULATED PROPERTIES

• Acid pKa: 3.0992322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42144924
• LogD (pH = 7.4): -0.66876477
• Log P: 2.7927923
• Molar Refractivity: 74.6292 cm^3
• Polarizability: 29.086964 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