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

• ChemBase ID: 263518
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)C2C(C1=O)C=CC(C2C(=O)O)C)C
• Canonical SMILES: OC(=O)C1C(C)C=CC2C1C(=O)N(C2=O)C
• InChI: InChI=1S/C11H13NO4/c1-5-3-4-6-8(7(5)11(15)16)10(14)12(2)9(6)13/h3-8H,1-2H3,(H,15,16)
• InChIKey: YBXNMONUYRGZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196103
• PubChem SID: 164319428
• PubChem CID: 45792356

CALCULATED PROPERTIES

• Acid pKa: 4.1383276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4877865
• LogD (pH = 7.4): -3.1850252
• Log P: -0.11056956
• Molar Refractivity: 55.632 cm^3
• Polarizability: 21.19322 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.36

Product Information

• Purity: 95%