1-[4-(benzyloxy)cyclohexyl]-5-(4-chlorobutyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 164118
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: ClCCCCc1nnnn1C1CC[C@@H](CC1)OCc1ccccc1
• Canonical SMILES: ClCCCCc1nnnn1C1CC[C@H](CC1)OCc1ccccc1
• InChI: InChI=1S/C18H25ClN4O/c19-13-5-4-8-18-20-21-22-23(18)16-9-11-17(12-10-16)24-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16?,17-
• InChIKey: OMZLTMKDYUJXTQ-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)cyclohexyl]-5-(4-chlorobutyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[4-(benzyloxy)cyclohexyl]-5-(4-chlorobutyl)-1,2,3,4-tetrazole
• Synonyms: 1-(trans-4-Benzyloxycyclohexyl)-5-(4-chlorobutyl)-1H-tetrazole; trans-5-(4-Chlorobutyl)-1-[4-(phenylmethoxy)cyclohexyl]-1H-tetrazole

Database IDs

• CAS Number: 98454-50-3
• PubChem SID: 162258253
• PubChem CID: 13205895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.763514
• LogD (pH = 7.4): 3.7635145
• Log P: 3.7635145
• Molar Refractivity: 108.8314 cm^3
• Polarizability: 36.872166 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Needles
• Melting Point: 102-103°C

REFERENCES

• Nishi, T., et al.: Chem. Pharm. Bull., 33, 1140 (1985)