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

• ChemBase ID: 62277
• Molecular Formular: C12H15Cl2N5
• Molecular Mass: 300.187
• Monoisotopic Mass: 299.07045087
• SMILES: n1c(nnn1CC1CNCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnn(n1)CC1CNCC1.Cl
• InChI: InChI=1S/C12H14ClN5.ClH/c13-11-3-1-10(2-4-11)12-15-17-18(16-12)8-9-5-6-14-7-9;/h1-4,9,14H,5-8H2;1H
• InChIKey: CIYAAYQLDMDEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621954
• PubChem SID: 162028016
• PubChem CID: 71298635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9353749
• LogD (pH = 7.4): -0.8155448
• Log P: 2.4319613
• Molar Refractivity: 93.7156 cm^3
• Polarizability: 27.459747 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false