2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 274817
• Molecular Formular: C4H11Cl2N5
• Molecular Mass: 200.06964
• Monoisotopic Mass: 199.03915074
• SMILES: n1nn(c(n1)C)CCN.Cl.Cl
• Canonical SMILES: NCCn1nnnc1C.Cl.Cl
• InChI: InChI=1S/C4H9N5.2ClH/c1-4-6-7-8-9(4)3-2-5;;/h2-3,5H2,1H3;2*1H
• InChIKey: QXLSHUALERKMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18917271
• PubChem SID: 164330727
• PubChem CID: 54593384

CALCULATED PROPERTIES

• Molar Refractivity: 45.9251 cm^3
• Polarizability: 12.336053 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.32103
• LogD (pH = 7.4): -3.491436
• Log P: -1.3212074

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.911

Product Information

• Purity: 95%