ethyl(1H-1,2,3,4-tetrazol-5-ylmethyl)amine dihydrochloride

• ChemBase ID: 269475
• Molecular Formular: C4H11Cl2N5
• Molecular Mass: 200.06964
• Monoisotopic Mass: 199.03915074
• SMILES: n1nc([nH]n1)CNCC.Cl.Cl
• Canonical SMILES: CCNCc1nnn[nH]1.Cl.Cl
• InChI: InChI=1S/C4H9N5.2ClH/c1-2-5-3-4-6-8-9-7-4;;/h5H,2-3H2,1H3,(H,6,7,8,9);2*1H
• InChIKey: DADLEHXPBWUKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(1H-1,2,3,4-tetrazol-5-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: ethyl(1H-1,2,3,4-tetrazol-5-ylmethyl)amine dihydrochloride
• Synonyms: ethyl(1H-1,2,3,4-tetrazol-5-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD16990642
• PubChem SID: 164325385
• PubChem CID: 50988345

CALCULATED PROPERTIES

• Acid pKa: 2.9931555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5368624
• LogD (pH = 7.4): -2.5267665
• Log P: -2.5357113
• Molar Refractivity: 35.6422 cm^3
• Polarizability: 12.485229 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.566

Product Information

• Purity: 95%