1-(3,3-dimethyl-2-oxobutyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 284081
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1(nnn(c1)CC(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H13N3O3/c1-9(2,3)7(13)5-12-4-6(8(14)15)10-11-12/h4H,5H2,1-3H3,(H,14,15)
• InChIKey: BHWWMBAMKOVBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethyl-2-oxobutyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3,3-dimethyl-2-oxobutyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(3,3-dimethyl-2-oxobutyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20502064
• PubChem SID: 180669612
• PubChem CID: 54595858

CALCULATED PROPERTIES

• Acid pKa: 3.0236633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77033025
• LogD (pH = 7.4): -1.8009303
• Log P: 1.6708086
• Molar Refractivity: 63.5407 cm^3
• Polarizability: 19.843216 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%