2-(isoquinolin-1-ylsulfanyl)acetic acid

• ChemBase ID: 16433
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c12c(nccc1cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccc2c1cccc2
• InChI: InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
• InChIKey: PISYQRRSPUEVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isoquinolin-1-ylsulfanyl)acetic acid
• IUPAC Traditional name: (isoquinolin-1-ylsulfanyl)acetic acid
• Synonyms: 2-(isoquinolin-1-ylsulfanyl)acetic acid; (Isoquinolin-1-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00721458
• PubChem SID: 160979740
• PubChem CID: 1115922

CALCULATED PROPERTIES

• Acid pKa: 3.2220993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57788557
• LogD (pH = 7.4): -1.0400177
• Log P: 1.5093492
• Molar Refractivity: 59.6559 cm^3
• Polarizability: 24.193304 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%