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

• ChemBase ID: 89356
• Molecular Formular: C11H19ClN4
• Molecular Mass: 242.74836
• Monoisotopic Mass: 242.12982431
• SMILES: n1c(n(C2CCCCC2)nn1)CCCCCl
• Canonical SMILES: ClCCCCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2
• InChIKey: INTQSGGUSUSCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorobutyl)-1-cyclohexyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-chlorobutyl)-1-cyclohexyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-Chloro-butyl)-1-cyclohexyl-1H-tetrazole, Cilostazol Impurity, Cil-4,; 5-(4-Chlorobutyl)-1-cyclohexyltetrazole; 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole

Database IDs

• CAS Number: 73963-42-5
• MDL Number: MFCD01076191
• PubChem SID: 162076236
• PubChem CID: 11218739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.782633
• LogD (pH = 7.4): 2.7826333
• Log P: 2.7826333
• Molar Refractivity: 77.7981 cm^3
• Polarizability: 24.773348 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: White Solid
• Melting Point: 46-48°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%