2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 246840
• Molecular Formular: C8H14N4O2
• Molecular Mass: 198.22236
• Monoisotopic Mass: 198.11167571
• SMILES: n1(c(nnn1)C(C)(C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nnnc1C(C)(C)C)C
• InChI: InChI=1S/C8H14N4O2/c1-5(6(13)14)12-7(8(2,3)4)9-10-11-12/h5H,1-4H3,(H,13,14)
• InChIKey: LPCRNNCUHGCOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(5-tert-butyl-1,2,3,4-tetrazol-1-yl)propanoic acid
• Synonyms: 2-(5-tert-butyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD21676513
• PubChem SID: 164302750
• PubChem CID: 66040575

CALCULATED PROPERTIES

• Acid pKa: 3.695828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48079947
• LogD (pH = 7.4): -1.9850982
• Log P: 1.3220605
• Molar Refractivity: 62.2562 cm^3
• Polarizability: 18.826126 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%