1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 262236
• Molecular Formular: C9H12N4O3
• Molecular Mass: 224.21658
• Monoisotopic Mass: 224.09094026
• SMILES: c1(nnn(c1)CC(=O)N1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H12N4O3/c14-8(12-3-1-2-4-12)6-13-5-7(9(15)16)10-11-13/h5H,1-4,6H2,(H,15,16)
• InChIKey: NGCQILPCQQLXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13195840
• PubChem SID: 164318146
• PubChem CID: 45792006

CALCULATED PROPERTIES

• Acid pKa: 3.0235229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8534107
• LogD (pH = 7.4): -3.8839023
• Log P: -0.41214645
• Molar Refractivity: 65.4438 cm^3
• Polarizability: 20.309849 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%