5-(pyrrolidin-2-yl)-1H-1,2,3,4-tetrazole hydrochloride

• ChemBase ID: 259437
• Molecular Formular: C5H10ClN5
• Molecular Mass: 175.6194
• Monoisotopic Mass: 175.06247303
• SMILES: c1(nnn[nH]1)C1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)c1nnn[nH]1.Cl
• InChI: InChI=1S/C5H9N5.ClH/c1-2-4(6-3-1)5-7-9-10-8-5;/h4,6H,1-3H2,(H,7,8,9,10);1H
• InChIKey: XJSLLRDADMUYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-2-yl)-1H-1,2,3,4-tetrazole hydrochloride
• IUPAC Traditional name: 5-(pyrrolidin-2-yl)-1H-1,2,3,4-tetrazole hydrochloride
• Synonyms: 5-(pyrrolidin-2-yl)-1H-1,2,3,4-tetrazole hydrochloride

Database IDs

• MDL Number: MFCD11858050
• PubChem SID: 164315347
• PubChem CID: 42962676

CALCULATED PROPERTIES

• Acid pKa: 2.9229047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2764807
• LogD (pH = 7.4): -2.2742264
• Log P: -2.2756891
• Molar Refractivity: 38.1799 cm^3
• Polarizability: 13.601287 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -1.311

Product Information

• Purity: 95%