2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

• ChemBase ID: 59673
• Molecular Formular: C14H11ClO5
• Molecular Mass: 294.68714
• Monoisotopic Mass: 294.02950113
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C14H11ClO5/c15-10-4-9-7-2-1-3-8(7)14(18)20-11(9)5-12(10)19-6-13(16)17/h4-5H,1-3,6H2,(H,16,17)
• InChIKey: XAVICLHQMPREMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• IUPAC Traditional name: ({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• Synonyms: [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid; [(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta-[c]chromen-7-yl)oxy]acetic acid

Database IDs

• CAS Number: 326102-27-6
• MDL Number: MFCD01832462
• PubChem SID: 162064436
• PubChem CID: 1900267

CALCULATED PROPERTIES

• Acid pKa: 2.9459789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1280449
• LogD (pH = 7.4): -1.0971593
• Log P: 2.3835042
• Molar Refractivity: 70.3391 cm^3
• Polarizability: 27.378874 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