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

• ChemBase ID: 25036
• Molecular Formular: C5H9N5O2
• Molecular Mass: 171.15726
• Monoisotopic Mass: 171.07562455
• SMILES: n1(c(nnn1)N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nnnc1N
• InChI: InChI=1S/C5H9N5O2/c1-2-12-4(11)3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9)
• InChIKey: YVKHCKBSEQKYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21744-57-0
• MDL Number: MFCD00501796
• PubChem SID: 160988343
• PubChem CID: 280927

CALCULATED PROPERTIES

• Acid pKa: 17.26994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8112795
• LogD (pH = 7.4): -0.81127894
• Log P: -0.81127894
• Molar Refractivity: 53.3106 cm^3
• Polarizability: 14.86178 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false