4-(1H-1,2,3-triazol-1-yl)butanoic acid

• ChemBase ID: 245970
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1nccn1CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nncc1
• InChI: InChI=1S/C6H9N3O2/c10-6(11)2-1-4-9-5-3-7-8-9/h3,5H,1-2,4H2,(H,10,11)
• InChIKey: WFDZPCVPOXGSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-triazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(1,2,3-triazol-1-yl)butanoic acid
• Synonyms: 4-(1H-1,2,3-triazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD21997125
• PubChem SID: 164301880
• PubChem CID: 69442294

CALCULATED PROPERTIES

• Acid pKa: 3.7744298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7039459
• LogD (pH = 7.4): -3.250475
• Log P: 0.023887282
• Molar Refractivity: 48.8574 cm^3
• Polarizability: 14.248766 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.411

Product Information

• Purity: 95%