2,2-dihydroxy-1H,2H,3H-cyclopenta[b]naphthalene-1,3-dione hydrate

• ChemBase ID: 167770
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1ccc2c(c1)cc1c(c2)C(=O)C(C1=O)(O)O.O
• Canonical SMILES: O=C1c2cc3ccccc3cc2C(=O)C1(O)O.O
• InChI: InChI=1S/C13H8O4.H2O/c14-11-9-5-7-3-1-2-4-8(7)6-10(9)12(15)13(11,16)17;/h1-6,16-17H;1H2
• InChIKey: LCNHACKNQUILCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1H,2H,3H-cyclopenta[b]naphthalene-1,3-dione hydrate
• IUPAC Traditional name: 2,2-dihydroxycyclopenta[b]naphthalene-1,3-dione hydrate
• Synonyms: 2,2-Dihydroxybenz[f]indane-1,3-dione Hydrate; Benzo[f]ninhydrin Hydrate; 2,2-Dihydroxy-1H-benz[F]indene-1,3(2H)-dione, Hydrate

Database IDs

• CAS Number: 1049701-64-5
• PubChem SID: 162261903
• PubChem CID: 16211242

CALCULATED PROPERTIES

• Acid pKa: 8.2508955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4401692
• LogD (pH = 7.4): 1.3836442
• Log P: 1.4409385
• Molar Refractivity: 59.8948 cm^3
• Polarizability: 23.96582 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C dec.