2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 253798
• Molecular Formular: C17H10N2O2S
• Molecular Mass: 306.3385
• Monoisotopic Mass: 306.04629857
• SMILES: c1(nc2c(s1)cccc2)c1nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H10N2O2S/c20-17(21)11-9-14(18-12-6-2-1-5-10(11)12)16-19-13-7-3-4-8-15(13)22-16/h1-9H,(H,20,21)
• InChIKey: PJSNDFWBSLYBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1,3-benzothiazol-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02692276
• PubChem SID: 164309708
• PubChem CID: 2307564

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5527172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3983722
• LogD (pH = 7.4): 0.98036236
• Log P: 4.3393297
• Molar Refractivity: 93.0358 cm^3
• Polarizability: 34.89591 Å^3
• Polar Surface Area: 63.08 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.502

Product Information

• Purity: 95%