4-sulfanylpyrimidin-2-ol

• ChemBase ID: 146886
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: c1cnc(nc1S)O
• Canonical SMILES: Sc1ccnc(n1)O
• InChI: InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
• InChIKey: OVONXEQGWXGFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylpyrimidin-2-ol
• IUPAC Traditional name: 4-sulfanylpyrimidin-2-ol
• Synonyms: 2-Hydroxy-4-mercaptopyrimidine; 4-Thiouracil; 2-羟基-4-巯基嘧啶; 4-硫尿嘧啶

Database IDs

• CAS Number: 591-28-6
• MDL Number: MFCD00090842
• PubChem SID: 24867621; 162241078
• PubChem CID: 2734394

CALCULATED PROPERTIES

• Acid pKa: 6.8173223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0929768
• LogD (pH = 7.4): 0.48727098
• Log P: 1.1126208
• Molar Refractivity: 32.9725 cm^3
• Polarizability: 12.243998 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H4N2OS

DETAILS

Sigma Aldrich - 440736

Packaging
1 g in glass bottle