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

• ChemBase ID: 59852
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)O)cc3)CCC2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C14H12O5/c15-13(16)7-18-8-4-5-10-9-2-1-3-11(9)14(17)19-12(10)6-8/h4-6H,1-3,7H2,(H,15,16)
• InChIKey: ZNWNABLNHBCMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00532916
• PubChem SID: 162064615
• PubChem CID: 2002015

CALCULATED PROPERTIES

• Acid pKa: 3.0413713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6452677
• LogD (pH = 7.4): -1.6900108
• Log P: 1.7794595
• Molar Refractivity: 65.5343 cm^3
• Polarizability: 25.426172 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.047

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%