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

• ChemBase ID: 116436
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: n1(c(nnn1)CCl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1nnnc1CCl
• InChI: InChI=1S/C10H11ClN4O/c1-2-16-9-5-3-8(4-6-9)15-10(7-11)12-13-14-15/h3-6H,2,7H2,1H3
• InChIKey: ALDOOZVZBVSDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02224739
• PubChem SID: 162101529
• PubChem CID: 3165907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8702154
• LogD (pH = 7.4): 1.8702154
• Log P: 1.8702154
• Molar Refractivity: 63.3986 cm^3
• Polarizability: 23.706032 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.37

Product Information

• Purity: 95+%