potassium cinnoline-3-carboxylate

• ChemBase ID: 257390
• Molecular Formular: C9H5KN2O2
• Molecular Mass: 212.2465
• Monoisotopic Mass: 211.99880909
• SMILES: c1(nnc2c(c1)cccc2)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc2c(c1)cccc2.[K+]
• InChI: InChI=1S/C9H6N2O2.K/c12-9(13)8-5-6-3-1-2-4-7(6)10-11-8;/h1-5H,(H,12,13);/q;+1/p-1
• InChIKey: KRNHTXPFYSLPIG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium cinnoline-3-carboxylate
• IUPAC Traditional name: potassium cinnoline-3-carboxylate
• Synonyms: potassium cinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD11505414
• PubChem SID: 164313300
• PubChem CID: 43431268

CALCULATED PROPERTIES

• Acid pKa: 3.7221386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8356118
• LogD (pH = 7.4): -2.1915123
• Log P: 1.1945637
• Molar Refractivity: 57.5639 cm^3
• Polarizability: 18.294472 Å^3
• Polar Surface Area: 65.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 363 - 365°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%