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

• ChemBase ID: 92916
• Molecular Formular: C8H13N5O3
• Molecular Mass: 227.22052
• Monoisotopic Mass: 227.1018393
• SMILES: n1(nc(N2CCOCC2)nn1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1nnc(n1)N1CCOCC1
• InChI: InChI=1S/C8H13N5O3/c1-15-7(14)6-13-10-8(9-11-13)12-2-4-16-5-3-12/h2-6H2,1H3
• InChIKey: IZIVVKVBLMTIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(morpholin-4-yl)-1,2,3,4-tetrazol-2-yl]acetate
• Synonyms: methyl 2-(5-morpholino-2H-1,2,3,4-tetraazol-2-yl)acetate; Methyl [5-(4-morpholino)tetrazol-2-yl]acetate

Database IDs

• CAS Number: 175137-43-6
• MDL Number: MFCD00205192
• PubChem SID: 162079614
• PubChem CID: 2736906

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.048571166
• LogD (pH = 7.4): 0.0485712
• Log P: 0.0485712
• Molar Refractivity: 67.5279 cm^3
• Polarizability: 20.350895 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%