6-[(2-chlorophenyl)sulfanyl]pyridazine-3-carboxylic acid

• ChemBase ID: 280690
• Molecular Formular: C11H7ClN2O2S
• Molecular Mass: 266.70348
• Monoisotopic Mass: 265.99167615
• SMILES: c1(nnc(Sc2c(Cl)cccc2)cc1)C(=O)O
• Canonical SMILES: Clc1ccccc1Sc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O2S/c12-7-3-1-2-4-9(7)17-10-6-5-8(11(15)16)13-14-10/h1-6H,(H,15,16)
• InChIKey: VHJHSTSBPHUOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-chlorophenyl)sulfanyl]pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-[(2-chlorophenyl)sulfanyl]pyridazine-3-carboxylic acid
• Synonyms: 6-[(2-chlorophenyl)sulfanyl]pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12722833
• PubChem SID: 180666221
• PubChem CID: 54595361

CALCULATED PROPERTIES

• Acid pKa: 3.436148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1489693
• LogD (pH = 7.4): -0.1882635
• Log P: 3.2064884
• Molar Refractivity: 68.451 cm^3
• Polarizability: 25.465517 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%