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

• ChemBase ID: 59855
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)O)cc3)CCCC2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C15H14O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h5-7H,1-4,8H2,(H,16,17)
• InChIKey: VSLUULHUGBODEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325737-63-1
• MDL Number: MFCD01547660
• PubChem SID: 162064618
• PubChem CID: 2063875

CALCULATED PROPERTIES

• Acid pKa: 3.0413768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20069388
• LogD (pH = 7.4): -1.2454414
• Log P: 2.224028
• Molar Refractivity: 70.1353 cm^3
• Polarizability: 27.255724 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