2-[3-(2H-1,2,3,4-tetrazol-5-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 283330
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCc1nn[nH]n1
• Canonical SMILES: O=C1N(CCCc2n[nH]nn2)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H11N5O2/c18-11-8-4-1-2-5-9(8)12(19)17(11)7-3-6-10-13-15-16-14-10/h1-2,4-5H,3,6-7H2,(H,13,14,15,16)
• InChIKey: SNCGPLSJLVNYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,2,3,4-tetrazol-5-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(2H-1,2,3,4-tetrazol-5-yl)propyl]isoindole-1,3-dione
• Synonyms: 2-[3-(2H-1,2,3,4-tetrazol-5-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD20501982
• PubChem SID: 180668861
• PubChem CID: 54595728

CALCULATED PROPERTIES

• Acid pKa: 6.3603396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9878681
• LogD (pH = 7.4): 0.08134609
• Log P: 1.0423026
• Molar Refractivity: 69.7403 cm^3
• Polarizability: 24.399935 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%