2-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 229223
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C15H10ClNO2/c16-11-5-3-6-12(9-11)17-14(18)8-10-4-1-2-7-13(10)15(17)19/h1-7,9H,8H2
• InChIKey: YILPTMFWSYOSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-(3-chlorophenyl)-4H-isoquinoline-1,3-dione
• Synonyms: 2-(3-Chloro-phenyl)-4H-isoquinoline-1,3-dione

Database IDs

• CAS Number: 22367-12-0
• MDL Number: MFCD03966867
• PubChem SID: 164285133
• PubChem CID: 185484

CALCULATED PROPERTIES

• Acid pKa: 12.818836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1592677
• LogD (pH = 7.4): 3.159266
• Log P: 3.1592677
• Molar Refractivity: 72.8453 cm^3
• Polarizability: 27.82458 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%