7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 17858
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n12c(cc(nc1ncn2)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1nc2ncnn2c(c1)C(C)(C)C
• InChI: InChI=1S/C10H12N4O2/c1-10(2,3)7-4-6(8(15)16)13-9-11-5-12-14(7)9/h4-5H,1-3H3,(H,15,16)
• InChIKey: PRAOSNPWIAYNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-tert-butyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid; 7-tert-Butyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid; 7-(tert-butyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD07186563
• PubChem SID: 160981165
• PubChem CID: 6497231

CALCULATED PROPERTIES

• Acid pKa: 3.2608569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4990329
• LogD (pH = 7.4): -1.7130877
• Log P: 1.7210432
• Molar Refractivity: 69.0325 cm^3
• Polarizability: 21.221733 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.024
• Hydrophobicity(logP): 2.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%