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

• ChemBase ID: 4708
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
• Canonical SMILES: O=C1N(CCc2nnn[nH]2)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
• InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05260559
• PubChem SID: 99443526; 160968140
• PubChem CID: 1289593

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.356268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71308875
• LogD (pH = 7.4): -0.19572347
• Log P: 0.76800305
• Molar Refractivity: 64.9853 cm^3
• Polarizability: 22.577433 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.24
• Solubility (Water): 1.38e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07055

Drug information: experimental