5-methyl-1,3-dioxo-2-(propan-2-yl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 263133
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N1(C(=O)C2C(C1=O)C(C(=O)O)C(C=C2)C)C(C)C
• Canonical SMILES: OC(=O)C1C(C)C=CC2C1C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C13H17NO4/c1-6(2)14-11(15)8-5-4-7(3)9(13(17)18)10(8)12(14)16/h4-10H,1-3H3,(H,17,18)
• InChIKey: HGUUWQAHRIKVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-dioxo-2-(propan-2-yl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
• Synonyms: 5-methyl-1,3-dioxo-2-(propan-2-yl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13195984
• PubChem SID: 164319043
• PubChem CID: 45792252

CALCULATED PROPERTIES

• Acid pKa: 4.2930536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5682343
• LogD (pH = 7.4): -2.3052266
• Log P: 0.6628134
• Molar Refractivity: 64.7994 cm^3
• Polarizability: 24.842003 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%