5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 24687
• Molecular Formular: C6H5BrN2O2S
• Molecular Mass: 249.0851
• Monoisotopic Mass: 247.92551041
• SMILES: c1(nc(ncc1Br)SC)C(=O)O
• Canonical SMILES: CSc1ncc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid; 5-Bromo-2-(methylsulphanyl)pyrimidine-4-carboxylic acid; 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid; 5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acid; 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid; 4-Pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-; 5-溴-2-(甲巯基)-4-嘧啶甲酸

Database IDs

• CAS Number: 50593-92-5
• MDL Number: MFCD00238866
• PubChem SID: 160987994; 24884224
• PubChem CID: 291786

CALCULATED PROPERTIES

• Acid pKa: 3.1551027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15450051
• LogD (pH = 7.4): -1.2847848
• Log P: 2.1689246
• Molar Refractivity: 49.9342 cm^3
• Polarizability: 18.901567 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162 °C (dec.); 158-162(dec.)°C; 176 - 177 °C

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O2S

DETAILS

Sigma Aldrich - 656739

Packaging
1 g in glass bottle