pyrimidine-2-thiol

• ChemBase ID: 86674
• Molecular Formular: C4H4N2S
• Molecular Mass: 112.15296
• Monoisotopic Mass: 112.00951914
• SMILES: n1c(nccc1)S
• Canonical SMILES: Sc1ncccn1
• InChI: InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: HBCQSNAFLVXVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-thiol
• IUPAC Traditional name: 2-mercaptopyrimidine
• Synonyms: 2-Mercaptopyrimidine; 2-Mercaptopyridine; Pyrimidine-2-thiol; 2-Thiopyrimidine; 2-Pyrimidinethiol; 2-MERCAPTOPYRIMIDINE; 2-嘧啶硫醇; 2-巯基嘧啶

Database IDs

• CAS Number: 1450-85-7
• EC Number: 215-917-3
• MDL Number: MFCD00006073
• Beilstein Number: 107105
• PubChem SID: 24847918; 24882946; 162073790
• PubChem CID: 1550489

CALCULATED PROPERTIES

• Acid pKa: 8.856475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8215409
• LogD (pH = 7.4): 0.8073752
• Log P: 0.82172865
• Molar Refractivity: 30.6781 cm^3
• Polarizability: 11.612228 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.); 230(dec.)°C; ca 230°C dec.

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant/Stench/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%; TECH
• Grade: purum
• Empirical Formula (Hill Notation): C4H4N2S

DETAILS

MP Biomedicals - 05210167

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151604

Yellow crystals

Sigma Aldrich - 129623

Packaging
10 g in glass bottle

REFERENCES

• The thiol group can be alkylated by reaction with an alcohol in the presence of N,N-Dimethylformamide dineopentyl acetal, L02728. This method has been used to convert the hydroxymethyl groups of sugars to methyl, by reduction of the resulting thioether with Raney nickel: Tetrahedron Lett., 585 (1972).