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

• ChemBase ID: 272101
• Molecular Formular: C4H10ClN5
• Molecular Mass: 163.6087
• Monoisotopic Mass: 163.06247303
• SMILES: c1(nnn[nH]1)C(NC)C.Cl
• Canonical SMILES: CNC(c1nnn[nH]1)C.Cl
• InChI: InChI=1S/C4H9N5.ClH/c1-3(5-2)4-6-8-9-7-4;/h3,5H,1-2H3,(H,6,7,8,9);1H
• InChIKey: PFPWTFIFQNFADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380614
• PubChem SID: 164328011
• PubChem CID: 50988512

CALCULATED PROPERTIES

• Acid pKa: 2.9302907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3248448
• LogD (pH = 7.4): -2.3150296
• Log P: -2.3238173
• Molar Refractivity: 35.3875 cm^3
• Polarizability: 12.485057 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.786

Product Information

• Purity: 95%