methyl[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]amine dihydrochloride

• ChemBase ID: 277136
• Molecular Formular: C4H11Cl2N5
• Molecular Mass: 200.06964
• Monoisotopic Mass: 199.03915074
• SMILES: n1nc(n[nH]1)CCNC.Cl.Cl
• Canonical SMILES: CNCCc1n[nH]nn1.Cl.Cl
• InChI: InChI=1S/C4H9N5.2ClH/c1-5-3-2-4-6-8-9-7-4;;/h5H,2-3H2,1H3,(H,6,7,8,9);2*1H
• InChIKey: FCFGDJNXKMHOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686334
• PubChem SID: 164333046
• PubChem CID: 54594509

CALCULATED PROPERTIES

• Acid pKa: 7.2748294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3177748
• LogD (pH = 7.4): -2.0977364
• Log P: -1.9311117
• Molar Refractivity: 35.4672 cm^3
• Polarizability: 12.401494 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -1.246

Product Information

• Purity: 95%