sodium 2-(1H-1,2,3-benzotriazol-1-yl)acetate

• ChemBase ID: 252240
• Molecular Formular: C8H6N3NaO2
• Molecular Mass: 199.14191
• Monoisotopic Mass: 199.03577073
• SMILES: n1(nnc2c1cccc2)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cn1nnc2c1cccc2.[Na+]
• InChI: InChI=1S/C8H7N3O2.Na/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1
• InChIKey: PXXNIAUJCFGELM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1H-1,2,3-benzotriazol-1-yl)acetate
• IUPAC Traditional name: sodium 2-(1,2,3-benzotriazol-1-yl)acetate
• Synonyms: sodium 1H-1,2,3-benzotriazol-1-ylacetate

Database IDs

• MDL Number: MFCD08444238
• PubChem SID: 164308150
• PubChem CID: 23711121

CALCULATED PROPERTIES

• Acid pKa: 3.7986012
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80083907
• LogD (pH = 7.4): -2.3601918
• Log P: 0.9029415
• Molar Refractivity: 66.1958 cm^3
• Polarizability: 17.861204 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 365 - 367°C
• Hydrophobicity(logP): -2.052

Product Information

• Purity: 95%