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

• ChemBase ID: 259985
• Molecular Formular: C10H11ClN4
• Molecular Mass: 222.67414
• Monoisotopic Mass: 222.06722405
• SMILES: n1(nnnc1CCCCl)c1ccccc1
• Canonical SMILES: ClCCCc1nnnn1c1ccccc1
• InChI: InChI=1S/C10H11ClN4/c11-8-4-7-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: DALGHUJUPOTHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197088
• PubChem SID: 164315895
• PubChem CID: 13020226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1967523
• LogD (pH = 7.4): 2.1967525
• Log P: 2.1967525
• Molar Refractivity: 61.6412 cm^3
• Polarizability: 22.926958 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%