5-cyclohexyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 244112
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n1n[nH]c(n1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C7H12N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h6H,1-5H2,(H,8,9,10,11)
• InChIKey: KIHDBKOCKDPBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155440
• PubChem SID: 164300022
• PubChem CID: 223448

CALCULATED PROPERTIES

• Acid pKa: 4.9605927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85130304
• LogD (pH = 7.4): -0.0875073
• Log P: 1.4656026
• Molar Refractivity: 43.9615 cm^3
• Polarizability: 15.6551695 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%