5-(chloromethyl)-1-propyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 249849
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: n1nn(c(n1)CCl)CCC
• Canonical SMILES: CCCn1nnnc1CCl
• InChI: InChI=1S/C5H9ClN4/c1-2-3-10-5(4-6)7-8-9-10/h2-4H2,1H3
• InChIKey: RDANDYOMPHAKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324837
• PubChem SID: 164305759
• PubChem CID: 4962740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8924506
• LogD (pH = 7.4): 0.8924506
• Log P: 0.8924506
• Molar Refractivity: 52.0011 cm^3
• Polarizability: 14.608874 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%