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

• ChemBase ID: 264906
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N1(C(=O)C2C(C1=O)C(C=CC2C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)C1C=CC(C2C1C(=O)N(C2=O)c1ccccc1)C
• InChI: InChI=1S/C16H15NO4/c1-9-7-8-11(16(20)21)13-12(9)14(18)17(15(13)19)10-5-3-2-4-6-10/h2-9,11-13H,1H3,(H,20,21)
• InChIKey: VKSNXANUXMIWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705670
• PubChem SID: 164320816
• PubChem CID: 15418242

CALCULATED PROPERTIES

• Acid pKa: 4.015772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.053041812
• LogD (pH = 7.4): -1.6025659
• Log P: 1.5473889
• Molar Refractivity: 75.4096 cm^3
• Polarizability: 28.855497 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%