2,2-dihydroxy-5-methoxy-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 150875
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: COc1ccc2c(c1)C(=O)C(C2=O)(O)O
• Canonical SMILES: COc1ccc2c(c1)C(=O)C(C2=O)(O)O
• InChI: InChI=1S/C10H8O5/c1-15-5-2-3-6-7(4-5)9(12)10(13,14)8(6)11/h2-4,13-14H,1H3
• InChIKey: CHRLGTHYCGMMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-5-methoxy-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2,2-dihydroxy-5-methoxyindene-1,3-dione
• Synonyms: 5-Methoxyninhydrin; 2,2-Dihydroxy-5-methoxy-1,3-indandione hydrate; 5-甲氧基茚三酮; 2,2-二羟基-5-甲氧基-1,3-茚满二酮 水合物

Database IDs

• CAS Number: 304671-58-7
• MDL Number: MFCD00075215
• PubChem SID: 162245035; 24860888
• PubChem CID: 184663

CALCULATED PROPERTIES

• Acid pKa: 8.268517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29305175
• LogD (pH = 7.4): 0.23863852
• Log P: 0.29379046
• Molar Refractivity: 49.9078 cm^3
• Polarizability: 19.099815 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H8O5 · xH2O

DETAILS

Sigma Aldrich - 341002

Packaging
500 mg in glass bottle