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

• ChemBase ID: 116560
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: n1(c(nnn1)CCl)C1CCCCC1
• Canonical SMILES: ClCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C8H13ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: NZFAKRBFJHGTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653051
• PubChem SID: 162101017
• PubChem CID: 13020224

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8123908
• Log P: 1.8123908
• Molar Refractivity: 63.7427 cm^3
• Polarizability: 19.364904 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8123907

PROPERTIES

Physical Property

• Partition Coefficient: 1.398

Product Information

• Purity: 95+%