methyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate

• ChemBase ID: 266917
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1nc(n[nH]1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1n[nH]nn1
• InChI: InChI=1S/C4H6N4O2/c1-10-4(9)2-3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)
• InChIKey: QJXJLWARDIMWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate
• Synonyms: methyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate

Database IDs

• MDL Number: MFCD02594444
• PubChem SID: 164322827
• PubChem CID: 15687259

CALCULATED PROPERTIES

• Acid pKa: 5.3261733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3511124
• LogD (pH = 7.4): -1.4130629
• Log P: 0.027618963
• Molar Refractivity: 33.7467 cm^3
• Polarizability: 11.881798 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.775

Product Information

• Purity: 95%