N-(2-methoxyethyl)-1-methyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 279091
• Molecular Formular: C5H11N5O
• Molecular Mass: 157.17374
• Monoisotopic Mass: 157.09636
• SMILES: c1(n(nnn1)C)NCCOC
• Canonical SMILES: COCCNc1nnnn1C
• InChI: InChI=1S/C5H11N5O/c1-10-5(7-8-9-10)6-3-4-11-2/h3-4H2,1-2H3,(H,6,7,9)
• InChIKey: IBPZITKWQOHVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-(2-methoxyethyl)-1-methyl-1H-1,2,3,4-tetrazol-5-amine

Database IDs

• MDL Number: MFCD18264189
• PubChem SID: 164335001
• PubChem CID: 54595134

CALCULATED PROPERTIES

• Acid pKa: 15.463977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5372362
• LogD (pH = 7.4): -0.5372357
• Log P: -0.5372357
• Molar Refractivity: 54.2452 cm^3
• Polarizability: 14.617455 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%