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

• ChemBase ID: 31410
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c12n(c(cc(n2)C(=O)O)C(C)(C)C)nc(n1)C
• Canonical SMILES: Cc1nn2c(n1)nc(cc2C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H14N4O2/c1-6-12-10-13-7(9(16)17)5-8(11(2,3)4)15(10)14-6/h5H,1-4H3,(H,16,17)
• InChIKey: AUHONFBDHGEDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07400762
• PubChem SID: 160994717
• PubChem CID: 6497234

CALCULATED PROPERTIES

• Acid pKa: 3.2617576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10318408
• LogD (pH = 7.4): -1.1567438
• Log P: 2.3260376
• Molar Refractivity: 73.6569 cm^3
• Polarizability: 22.972788 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.356
• Hydrophobicity(logP): 2.539

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%