4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 136214
• Molecular Formular: C6H4Cl2N2O2S
• Molecular Mass: 239.07916
• Monoisotopic Mass: 237.93705374
• SMILES: CSc1nc(c(c(n1)Cl)C(=O)O)Cl
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
• InChIKey: LUCAXEBLTQAMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid; 4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid; 4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid; 4,6-二氯-2-甲巯基嘧啶-5-羧酸; 4,6-二氯-2-(甲巯基)嘧啶-5-甲酸

Database IDs

• CAS Number: 313339-35-4
• MDL Number: MFCD06208699
• PubChem SID: 162230485
• PubChem CID: 22053577

CALCULATED PROPERTIES

• Acid pKa: 3.6123533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7793188
• LogD (pH = 7.4): -0.67592597
• Log P: 2.6627653
• Molar Refractivity: 54.4156 cm^3
• Polarizability: 19.960638 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C (D)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4Cl2N2O2S

DETAILS

Sigma Aldrich - 718769

Packaging
1 g in glass bottle