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

• ChemBase ID: 264950
• Molecular Formular: C7H14ClN5
• Molecular Mass: 203.67256
• Monoisotopic Mass: 203.09377315
• SMILES: c1(n(nnn1)C)CC1NCCC1.Cl
• Canonical SMILES: Cn1nnnc1CC1CCCN1.Cl
• InChI: InChI=1S/C7H13N5.ClH/c1-12-7(9-10-11-12)5-6-3-2-4-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: BIIZMAOJZAGPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483159
• PubChem SID: 164320860
• PubChem CID: 54592542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5481434
• LogD (pH = 7.4): -3.1928318
• Log P: -0.31319574
• Molar Refractivity: 58.0202 cm^3
• Polarizability: 17.107473 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.416

Product Information

• Purity: 95%