7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 113873
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)O)CCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C12H10O3/c13-7-4-5-9-8-2-1-3-10(8)12(14)15-11(9)6-7/h4-6,13H,1-3H2
• InChIKey: HLHZQJPJPNQANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-hydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 7-Hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Database IDs

• CAS Number: 21260-41-3
• MDL Number: MFCD01035882
• PubChem SID: 162100145
• PubChem CID: 5322196

CALCULATED PROPERTIES

• Acid pKa: 7.7662916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1532512
• LogD (pH = 7.4): 2.0013535
• Log P: 2.1555822
• Molar Refractivity: 54.9674 cm^3
• Polarizability: 21.101215 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Partition Coefficient: 2.136
• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds