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

• ChemBase ID: 238293
• Molecular Formular: C4H10ClN5
• Molecular Mass: 163.6087
• Monoisotopic Mass: 163.06247303
• SMILES: n1n(nc(n1)C)CCN.Cl
• Canonical SMILES: NCCn1nnc(n1)C.Cl
• InChI: InChI=1S/C4H9N5.ClH/c1-4-6-8-9(7-4)3-2-5;/h2-3,5H2,1H3;1H
• InChIKey: PFZDRACACCHRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375365
• PubChem SID: 164294203
• PubChem CID: 71756136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6117022
• LogD (pH = 7.4): -2.5988004
• Log P: -0.45412573
• Molar Refractivity: 45.7993 cm^3
• Polarizability: 12.32656 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): -0.772

Product Information

• Purity: 95%