ethyl 2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate

• ChemBase ID: 88934
• Molecular Formular: C9H15N5O3
• Molecular Mass: 241.2471
• Monoisotopic Mass: 241.11748937
• SMILES: n1(nc(N2CCOCC2)nn1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nnc(n1)N1CCOCC1
• InChI: InChI=1S/C9H15N5O3/c1-2-17-8(15)7-14-11-9(10-12-14)13-3-5-16-6-4-13/h2-7H2,1H3
• InChIKey: VITQTAHZAVYZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(morpholin-4-yl)-1,2,3,4-tetrazol-2-yl]acetate
• Synonyms: 4-[2-(2-Ethoxy-2-oxoethyl)-2H-tetrazol-5-yl]morpholine; Ethyl [5-(morpholin-4-yl)tetrazol-2-yl]acetate

Database IDs

• CAS Number: 175205-05-7
• MDL Number: MFCD00052626
• PubChem SID: 162075827
• PubChem CID: 5091185

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.40537912
• LogD (pH = 7.4): 0.40537915
• Log P: 0.40537915
• Molar Refractivity: 72.2765 cm^3
• Polarizability: 22.162554 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant