1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride

• ChemBase ID: 258016
• Molecular Formular: C2H6ClN5
• Molecular Mass: 135.55554
• Monoisotopic Mass: 135.0311729
• SMILES: n1nc([nH]n1)CN.Cl
• Canonical SMILES: NCc1nnn[nH]1.Cl
• InChI: InChI=1S/C2H5N5.ClH/c3-1-2-4-6-7-5-2;/h1,3H2,(H,4,5,6,7);1H
• InChIKey: AQMHBDAJXUUMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride; (1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride
• Synonyms: 1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride; (1H-tetrazol-5-yl)methanamine hydrochloride

Database IDs

• CAS Number: 118764-11-9
• MDL Number: MFCD09701407
• PubChem SID: 164313926
• PubChem CID: 43810738

CALCULATED PROPERTIES

• Acid pKa: 3.0950058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1182544
• LogD (pH = 7.4): -3.1190033
• Log P: -3.1171944
• Molar Refractivity: 26.119 cm^3
• Polarizability: 8.847747 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -2.151

Product Information

• Purity: 95%; 97%