3-(thiophen-2-yl)cinnoline-4-carboxylic acid

• ChemBase ID: 89930
• Molecular Formular: C13H8N2O2S
• Molecular Mass: 256.27982
• Monoisotopic Mass: 256.03064851
• SMILES: s1c(ccc1)c1c(c2c(nn1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1c(nnc2c1cccc2)c1cccs1
• InChI: InChI=1S/C13H8N2O2S/c16-13(17)11-8-4-1-2-5-9(8)14-15-12(11)10-6-3-7-18-10/h1-7H,(H,16,17)
• InChIKey: QLSLVBSTFKGJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)cinnoline-4-carboxylic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)cinnoline-4-carboxylic acid
• Synonyms: 3-(2-Thienyl)cinnoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00209326
• PubChem SID: 162076785
• PubChem CID: 2737297

CALCULATED PROPERTIES

• Acid pKa: 3.5945418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71791816
• LogD (pH = 7.4): -0.7261397
• Log P: 2.6189373
• Molar Refractivity: 68.7529 cm^3
• Polarizability: 28.018324 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant