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

• ChemBase ID: 67694
• Molecular Formular: C6H5ClN2O2S
• Molecular Mass: 204.6341
• Monoisotopic Mass: 203.97602609
• SMILES: c1(nc(c(cn1)Cl)C(=O)O)SC
• Canonical SMILES: CSc1ncc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: SEPCYCDQJZTPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid; 5-chloro-2-methylsulfanyl-pyrimidine-4-carboxylic acid; 5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid; 5-Chloro-2-(methylsulphanyl)pyrimidine-4-carboxylic acid; 4-Carboxy-5-chloropyrimidin-2-yl methyl sulphide; 4-Carboxy-5-chloro-2-(methylthio)pyrimidine; 5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid 98%; 5-氯-2-(甲硫基)嘧啶-4-羧酸

Database IDs

• CAS Number: 61727-33-1
• MDL Number: MFCD00173907
• PubChem SID: 24884513; 162033429
• PubChem CID: 725711

CALCULATED PROPERTIES

• Acid pKa: 3.1050136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36584762
• LogD (pH = 7.4): -1.4571382
• Log P: 2.0042164
• Molar Refractivity: 47.1162 cm^3
• Polarizability: 17.869343 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.); 170 - 172°C; 204-205°C
• Hydrophobicity(logP): 1.652

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+%; 97%
• Empirical Formula (Hill Notation): C6H5ClN2O2S

DETAILS

Sigma Aldrich - 661244

Packaging
1 g in glass bottle