potassium 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate

• ChemBase ID: 241369
• Molecular Formular: C10H9KN2O2
• Molecular Mass: 228.28896
• Monoisotopic Mass: 228.03010922
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)Cn1c(C)nc2c1cccc2.[K+]
• InChI: InChI=1S/C10H10N2O2.K/c1-7-11-8-4-2-3-5-9(8)12(7)6-10(13)14;/h2-5H,6H2,1H3,(H,13,14);/q;+1/p-1
• InChIKey: XRPVBBDULKSUIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetate
• IUPAC Traditional name: potassium 2-(2-methyl-1,3-benzodiazol-1-yl)acetate
• Synonyms: potassium (2-methyl-1H-benzimidazol-1-yl)acetate

Database IDs

• MDL Number: MFCD07289057
• PubChem SID: 164297279
• PubChem CID: 23678590

CALCULATED PROPERTIES

• Acid pKa: 4.057251
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50118685
• LogD (pH = 7.4): -1.6032484
• Log P: -0.44173867
• Molar Refractivity: 61.2276 cm^3
• Polarizability: 20.484795 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.596

Product Information

• Purity: 95%