2-(5-chloropentyl)-5-phenyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 269148
• Molecular Formular: C12H15ClN4
• Molecular Mass: 250.7273
• Monoisotopic Mass: 250.09852418
• SMILES: n1c(nnn1CCCCCCl)c1ccccc1
• Canonical SMILES: ClCCCCCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C12H15ClN4/c13-9-5-2-6-10-17-15-12(14-16-17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
• InChIKey: KLTAEEQNYXRJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropentyl)-5-phenyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 2-(5-chloropentyl)-5-phenyl-1,2,3,4-tetrazole
• Synonyms: 2-(5-chloropentyl)-5-phenyl-2H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11645006
• PubChem SID: 164325058
• PubChem CID: 43168518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8447258
• LogD (pH = 7.4): 3.8447258
• Log P: 3.8447258
• Molar Refractivity: 92.0905 cm^3
• Polarizability: 26.60309 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%