sodium 3-(1H-1,2,3-triazol-1-yl)propanoate

• ChemBase ID: 259806
• Molecular Formular: C5H6N3NaO2
• Molecular Mass: 163.10981
• Monoisotopic Mass: 163.03577073
• SMILES: n1nccn1CCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCn1ccnn1.[Na+]
• InChI: InChI=1S/C5H7N3O2.Na/c9-5(10)1-3-8-4-2-6-7-8;/h2,4H,1,3H2,(H,9,10);/q;+1/p-1
• InChIKey: DSDDHLAYOKFQAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197037
• PubChem SID: 164315716
• PubChem CID: 45791455

CALCULATED PROPERTIES

• Acid pKa: 3.5680237
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.192562
• LogD (pH = 7.4): -3.6192508
• Log P: -0.26477394
• Molar Refractivity: 54.9395 cm^3
• Polarizability: 12.320438 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -3.764

Product Information

• Purity: 95%