2-(quinoxalin-2-ylsulfanyl)acetic acid

• ChemBase ID: 40717
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(SCC(=O)O)cnc2c1cccc2
• Canonical SMILES: OC(=O)CSc1cnc2c(n1)cccc2
• InChI: InChI=1S/C10H8N2O2S/c13-10(14)6-15-9-5-11-7-3-1-2-4-8(7)12-9/h1-5H,6H2,(H,13,14)
• InChIKey: ZBWZEFLYRWANSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinoxalin-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (quinoxalin-2-ylsulfanyl)acetic acid
• Synonyms: 2-[(Carboxymethyl)sulphanyl]quinoxaline; [(Quinoxalin-2-yl)thio]acetic acid; 2-(quinoxalin-2-ylsulfanyl)acetic acid; 2-(2-Quinoxalinylsulfanyl)acetic acid

Database IDs

• CAS Number: 69001-90-7
• MDL Number: MFCD00138691
• PubChem SID: 162045480
• PubChem CID: 736252

CALCULATED PROPERTIES

• Acid pKa: 3.677728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1346481
• LogD (pH = 7.4): -1.6269923
• Log P: 1.6884024
• Molar Refractivity: 56.755 cm^3
• Polarizability: 23.310356 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C; 157-159°C
• Hydrophobicity(logP): 1.667

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%