2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetic acid

• ChemBase ID: 31970
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: n1n(cc(n1)CO)CC(=O)O
• Canonical SMILES: OCc1nnn(c1)CC(=O)O
• InChI: InChI=1S/C5H7N3O3/c9-3-4-1-8(7-6-4)2-5(10)11/h1,9H,2-3H2,(H,10,11)
• InChIKey: CUCDGFYVAKSXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)-1,2,3-triazol-1-yl]acetic acid
• Synonyms: (4-Hydroxymethyl-[1,2,3]triazol-1-yl)-acetic acid; 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11053196
• PubChem SID: 160995277
• PubChem CID: 23139261

CALCULATED PROPERTIES

• Acid pKa: 3.0876489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5702262
• LogD (pH = 7.4): -4.6509542
• Log P: -1.1876645
• Molar Refractivity: 45.6967 cm^3
• Polarizability: 13.146402 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.805

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%