4,5,6,7-tetrachloro-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 74257
• Molecular Formular: C9H2Cl4O2
• Molecular Mass: 283.92298
• Monoisotopic Mass: 281.88089002
• SMILES: Clc1c(c(c(c2c1C(=O)CC2=O)Cl)Cl)Cl
• Canonical SMILES: O=C1CC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C9H2Cl4O2/c10-6-4-2(14)1-3(15)5(4)7(11)9(13)8(6)12/h1H2
• InChIKey: IDLAOWFFKWRNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrachloro-2H-indene-1,3-dione
• Synonyms: UCH-L3 Inhibitor; TCID; 4,5,6,7-tetrachloroindane-1,3-dione; 4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione; 4,5,6,7-Tetrachloroindane-1,3-dione 95+%

Database IDs

• CAS Number: 30675-13-9
• MDL Number: MFCD00239209
• PubChem SID: 162039176
• PubChem CID: 2729042

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0756725
• Log P: 3.6202936
• Molar Refractivity: 59.7832 cm^3
• Polarizability: 23.146662 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 4.7434735
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7952838

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• Storage Warning: Irritant

Pharmacology Properties

• Target: DUB

Product Information

• Purity: 95%
• Salt Data: Free Base