methyl 2-azido-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate

• ChemBase ID: 34319
• Molecular Formular: C13H12N4O4
• Molecular Mass: 288.25878
• Monoisotopic Mass: 288.08585488
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)CCC(C(=O)OC)N=[N+]=[N-]
• Canonical SMILES: COC(=O)C(N=[N+]=[N-])CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H12N4O4/c1-21-13(20)10(15-16-14)6-7-17-11(18)8-4-2-3-5-9(8)12(17)19/h2-5,10H,6-7H2,1H3
• InChIKey: LKDVLJWEIONBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-azido-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate
• IUPAC Traditional name: methyl 2-azido-4-(1,3-dioxoisoindol-2-yl)butanoate
• Synonyms: Methyl 2-azido-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate

Database IDs

• MDL Number: MFCD12027050
• PubChem SID: 160997626
• PubChem CID: 25219457

CALCULATED PROPERTIES

• Acid pKa: 4.625478
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.84418434
• LogD (pH = 7.4): 0.82930803
• Log P: 0.9431349
• Molar Refractivity: 72.2607 cm^3
• Polarizability: 26.526867 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false