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

• ChemBase ID: 148235
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c1ccc2cc3c(cc2c1)C(=O)C(C3=O)(O)O
• Canonical SMILES: O=C1c2cc3ccccc3cc2C(=O)C1(O)O
• InChI: InChI=1S/C13H8O4/c14-11-9-5-7-3-1-2-4-8(7)6-10(9)12(15)13(11,16)17/h1-6,16-17H
• InChIKey: YEKNOJJZNVJMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38627-57-5
• MDL Number: MFCD00012249
• Beilstein Number: 2459087
• PubChem SID: 162242411
• PubChem CID: 181585

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.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H6O3 · H2O

DETAILS

Sigma Aldrich - 310786

Packaging
100 mg in glass bottle