2-(1H-1,2,3-triazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 51313
• Molecular Formular: C4H6ClN3O2
• Molecular Mass: 163.56234
• Monoisotopic Mass: 163.01485413
• SMILES: n1n(CC(=O)O)ccn1.Cl
• Canonical SMILES: OC(=O)Cn1ccnn1.Cl
• InChI: InChI=1S/C4H5N3O2.ClH/c8-4(9)3-7-2-1-5-6-7;/h1-2H,3H2,(H,8,9);1H
• InChIKey: UIAZPFNKUUABPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-triazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: 1,2,3-triazol-1-ylacetic acid hydrochloride
• Synonyms: 1H-1,2,3 Triazole-1- acetic acid hydrochloride

Database IDs

• CAS Number: 4314-22-1; 1187582-48-4
• MDL Number: MFCD09029581
• PubChem SID: 162056076
• PubChem CID: 45357676

CALCULATED PROPERTIES

• Acid pKa: 3.0560868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9179094
• LogD (pH = 7.4): -3.970035
• Log P: -0.50178665
• Molar Refractivity: 39.403 cm^3
• Polarizability: 10.6348295 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%