2-(pyrimidin-2-ylsulfanyl)acetic acid

• ChemBase ID: 113139
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: c1(ncccn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncccn1
• InChI: InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
• InChIKey: NIEOYUNNKKAQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (pyrimidin-2-ylsulfanyl)acetic acid
• Synonyms: (Pyrimidin-2-ylthio)acetic acid; (2-Pyrimidinylthio)acetic acid; 2-(Carboxymethylmercapto)pyrimidine; 2-(Carboxymethylthio)pyrimidine; 2-(pyrimidin-2-ylthio)acetic acid; (2-Pyrimidylthio)acetic acid; 2-(羧基甲基硫代)嘧啶; 2-嘧啶硫代乙酸

Database IDs

• CAS Number: 88768-45-0
• EC Number: 289-445-1
• MDL Number: MFCD00010287
• Beilstein Number: 136468
• PubChem SID: 162098320; 24856653
• PubChem CID: 581022

CALCULATED PROPERTIES

• Acid pKa: 3.0589457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9591763
• LogD (pH = 7.4): -2.9537256
• Log P: 0.28036878
• Molar Refractivity: 41.6594 cm^3
• Polarizability: 15.88587 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 °C (dec.)(lit.); ca 200°C dec.
• Partition Coefficient: -0.0060

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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: 95+%; 98%
• Empirical Formula (Hill Notation): C6H6N2O2S

DETAILS

Sigma Aldrich - 275530

Packaging
5 g in glass bottle