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

• ChemBase ID: 251960
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C16H13NO3/c1-20-14-9-5-4-8-13(14)17-15(18)10-11-6-2-3-7-12(11)16(17)19/h2-9H,10H2,1H3
• InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00629800
• PubChem SID: 164307870
• PubChem CID: 2302144

CALCULATED PROPERTIES

• Acid pKa: 12.809097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3975515
• LogD (pH = 7.4): 2.3975499
• Log P: 2.3975518
• Molar Refractivity: 74.5037 cm^3
• Polarizability: 28.471054 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%