5-tert-butyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 257420
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1n[nH]c(n1)C(C)(C)C
• Canonical SMILES: CC(c1nnn[nH]1)(C)C
• InChI: InChI=1S/C5H10N4/c1-5(2,3)4-6-8-9-7-4/h1-3H3,(H,6,7,8,9)
• InChIKey: ZEKBKTMMBLWNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505427
• PubChem SID: 164313330
• PubChem CID: 11170975

CALCULATED PROPERTIES

• Acid pKa: 4.8995247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49431416
• LogD (pH = 7.4): -0.40870503
• Log P: 1.1516368
• Molar Refractivity: 36.4617 cm^3
• Polarizability: 12.708518 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%