3-(1H-1,2,3-triazol-1-yl)propanoic acid

• ChemBase ID: 254163
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1nccn1CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccnn1
• InChI: InChI=1S/C5H7N3O2/c9-5(10)1-3-8-4-2-6-7-8/h2,4H,1,3H2,(H,9,10)
• InChIKey: GEQSOLQYFBOENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-triazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(1,2,3-triazol-1-yl)propanoic acid
• Synonyms: 3-(1H-1,2,3-triazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD08703168
• PubChem SID: 164310073
• PubChem CID: 19864198

CALCULATED PROPERTIES

• Acid pKa: 3.5680237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.192562
• LogD (pH = 7.4): -3.6192508
• Log P: -0.26477394
• Molar Refractivity: 44.1024 cm^3
• Polarizability: 12.437617 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.684

Product Information

• Purity: 95%