sodium 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetate

• ChemBase ID: 17234
• Molecular Formular: C9H6ClN2NaO2
• Molecular Mass: 232.59891
• Monoisotopic Mass: 232.0015494
• SMILES: c12c([nH]c(n1)CC(=O)[O-])ccc(c2)Cl.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc2c([nH]1)ccc(c2)Cl.[Na+]
• InChI: InChI=1S/C9H7ClN2O2.Na/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14;/h1-3H,4H2,(H,11,12)(H,13,14);/q;+1/p-1
• InChIKey: VXDBZCNIIJZDDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetate
• Synonyms: (5-Chloro-1H-benzoimidazol-2-yl)-acetic acid sodium salt

Database IDs

• MDL Number: MFCD17168374
• PubChem SID: 160980541
• PubChem CID: 56829408

CALCULATED PROPERTIES

• Acid pKa: 3.4873753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16301106
• LogD (pH = 7.4): -1.3053329
• Log P: 0.5684476
• Molar Refractivity: 61.3952 cm^3
• Polarizability: 20.615908 Å^3
• Polar Surface Area: 68.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false