2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylpentanoic acid

• ChemBase ID: 56128
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1cccc2c1C(=O)N(C2=O)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)
• InChIKey: RMOSZIHTPMEZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoic acid; PHTHALYL-DL-LEUCINE; (R)-2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-4-methyl-pentanoic acid; 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylpentanoic acid

Database IDs

• CAS Number: 2419-38-7; 19506-89-9
• MDL Number: MFCD00023057
• PubChem SID: 162060891
• PubChem CID: 102808

CALCULATED PROPERTIES

• Acid pKa: 3.3881207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11902758
• LogD (pH = 7.4): -1.187931
• Log P: 2.2179568
• Molar Refractivity: 68.4636 cm^3
• Polarizability: 25.753487 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Partition Coefficient: 2.452
• Hydrophobicity(logP): 2.867

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05216738

MP Biomedicals Rare Chemical collection