7-methyl-1,3-dioxo-2-phenyl-octahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 265208
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: N1(C(=O)C2C(C1=O)C(CCC2C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CCC(C2C1C(=O)N(C2=O)c1ccccc1)C
• InChI: InChI=1S/C16H17NO4/c1-9-7-8-11(16(20)21)13-12(9)14(18)17(15(13)19)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3,(H,20,21)
• InChIKey: XZTIGXRGMUHWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,3-dioxo-2-phenyl-octahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 7-methyl-1,3-dioxo-2-phenyl-hexahydroisoindole-4-carboxylic acid
• Synonyms: 7-methyl-1,3-dioxo-2-phenyl-octahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14705704
• PubChem SID: 164321118
• PubChem CID: 47002347

CALCULATED PROPERTIES

• Acid pKa: 4.112125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5071322
• LogD (pH = 7.4): -1.1819687
• Log P: 1.9093106
• Molar Refractivity: 74.293 cm^3
• Polarizability: 29.102509 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%