2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylpentanoic acid

• ChemBase ID: 228354
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)C2C(C1=O)CC=CC2)C(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)
• InChIKey: WOYPYWBRVFMWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid

Database IDs

• CAS Number: 69705-72-2
• MDL Number: MFCD03653081
• PubChem SID: 164284264
• PubChem CID: 4992564

CALCULATED PROPERTIES

• Acid pKa: 3.940155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.113508426
• LogD (pH = 7.4): -1.5118587
• Log P: 1.6805246
• Molar Refractivity: 69.0956 cm^3
• Polarizability: 26.670223 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%