ethyl 4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 295433
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: CCOC(=O)c1c[nH]c(=S)[nH]c1=O
• Canonical SMILES: CCOC(=O)c1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
• InChIKey: FQFSHLBWRUOCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-sulfanylidene-1,3-dihydropyrimidine-5-carboxylate
• Synonyms: 5-Carboethoxy-2-thiouracil; 5-Ethoxycarbonyl-2-thiouracil; Ethyl 2-thiouracil-5-carboxylate; 2-硫代尿嘧啶-5-甲酸乙酯

Database IDs

• CAS Number: 38026-46-9
• EC Number: 253-749-2
• MDL Number: MFCD00006074
• Beilstein Number: 190867
• PubChem SID: 180680964
• PubChem CID: 735952

CALCULATED PROPERTIES

• Acid pKa: 7.768088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35554743
• LogD (pH = 7.4): 0.2051045
• Log P: 0.35785702
• Molar Refractivity: 49.5522 cm^3
• Polarizability: 19.262928 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 250°C dec.

Safety Information

• RTECS: UV7775000
• TSCA Listed: 否

Product Information

• Purity: 99%