2-(pyridin-4-ylsulfanyl)acetic acid

• ChemBase ID: 78336
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: OC(=O)CSc1ccncc1
• Canonical SMILES: OC(=O)CSc1ccncc1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
• InChIKey: PGUPJAPHYIEKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylsulfanyl)acetic acid
• IUPAC Traditional name: (pyridin-4-ylsulfanyl)acetic acid
• Synonyms: (4-Pyridylthio)acetic acid; 4-Pyridinylsulfanylacetic Acid; 4-Pyridinylthioacetic Acid; 4-Pyridylmercaptoacetic Acid; 4-Pyridylthioacetic Acid; 4-[(Carboxymethyl)thio]pyridine; 4-Pyridylthioacetic Acid; [(Pyridin-4-yl)sulphanyl]acetic acid; [(Pyridin-4-yl)thio]acetic acid 98%; (4-吡啶基硫代)乙酸; (4-吡啶基硫)乙酸

Database IDs

• CAS Number: 10351-19-6
• EC Number: 233-765-6
• MDL Number: MFCD00006424
• Beilstein Number: 129738
• PubChem SID: 162043105; 24851041
• PubChem CID: 82574

CALCULATED PROPERTIES

• Acid pKa: 3.3121881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0778702
• LogD (pH = 7.4): -2.6047332
• Log P: -0.5463336
• Molar Refractivity: 42.8922 cm^3
• Polarizability: 16.697598 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >260°C (dec.); 251-255 °C (dec.)(lit.); 251-260(dec.)°C; ca 260°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7NO2S