5,7-dichloroquinoline-3-carboxylic acid

• ChemBase ID: 805230
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: c1(cc2c(c(c1)Cl)cc(cn2)C(=O)O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)ncc(c2)C(=O)O
• InChI: InChI=1S/C10H5Cl2NO2/c11-6-2-8(12)7-1-5(10(14)15)4-13-9(7)3-6/h1-4H,(H,14,15)
• InChIKey: KSVXPOMGBAOWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dichloroquinoline-3-carboxylic acid
• Synonyms: 5,7-DICHLOROQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948293-83-2

CALCULATED PROPERTIES

• Acid pKa: 3.7423704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2324233
• LogD (pH = 7.4): -0.29404512
• Log P: 2.9965727
• Molar Refractivity: 56.8451 cm^3
• Polarizability: 23.058477 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%