2-benzyl-5-methyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 263493
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: N1(C(=O)C2C(C1=O)C=CC(C2C(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2C1C(C(=O)O)C(C)C=C2
• InChI: InChI=1S/C17H17NO4/c1-10-7-8-12-14(13(10)17(21)22)16(20)18(15(12)19)9-11-5-3-2-4-6-11/h2-8,10,12-14H,9H2,1H3,(H,21,22)
• InChIKey: UCZUDAKVCZKMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-methyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
• Synonyms: 2-benzyl-5-methyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196094
• PubChem SID: 164319403
• PubChem CID: 45792348

CALCULATED PROPERTIES

• Acid pKa: 4.2077684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30256748
• LogD (pH = 7.4): -1.414252
• Log P: 1.6139035
• Molar Refractivity: 80.2446 cm^3
• Polarizability: 30.703682 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%