2-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 229191
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)Cc1ncccc1
• Canonical SMILES: O=C1Cc2ccccc2C(=O)N1Cc1ccccn1
• InChI: InChI=1S/C15H12N2O2/c18-14-9-11-5-1-2-7-13(11)15(19)17(14)10-12-6-3-4-8-16-12/h1-8H,9-10H2
• InChIKey: NODLVRDDVBGXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-4H-isoquinoline-1,3-dione
• Synonyms: 2-Pyridin-2-ylmethyl-4H-isoquinoline-1,3-dione

Database IDs

• CAS Number: 67213-74-5
• MDL Number: MFCD03656264
• PubChem SID: 164285101
• PubChem CID: 2386892

CALCULATED PROPERTIES

• Acid pKa: 11.056669
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4684114
• LogD (pH = 7.4): 1.4852213
• Log P: 1.485537
• Molar Refractivity: 70.1964 cm^3
• Polarizability: 26.717361 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%