7-chloro-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 814614
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1(cc2c(cc1)CC(=O)NC2=O)Cl
• Canonical SMILES: O=C1NC(=O)c2c(C1)ccc(c2)Cl
• InChI: InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-2,4H,3H2,(H,11,12,13)
• InChIKey: CAIHMMAKKNQASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 7-chloro-2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 7-chloroisoquinoline-1,3(2H,4H)-dione

Database IDs

• CAS Number: 98592-38-2

CALCULATED PROPERTIES

• Acid pKa: 7.877904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2612165
• LogD (pH = 7.4): 1.1398722
• Log P: 1.2776331
• Molar Refractivity: 48.171 cm^3
• Polarizability: 18.12641 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%