ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate

• ChemBase ID: 138729
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: CCOC(=O)c1cnc(nc1O)S
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)S
• 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-hydroxy-2-sulfanylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate
• Synonyms: 2-Thioisoorotic acid ethyl ester; 5-Carbethoxy-4-hydroxy-2-mercaptopyrimidine; Ethyl 2-thiouracil-5-carboxylate; 5-Carbethoxy-2-thiouracil; 2-硫代尿嘧啶-5-甲酸乙酯; 5-乙酯基-2-硫代尿嘧啶

Database IDs

• CAS Number: 38026-46-9
• EC Number: 253-749-2
• MDL Number: MFCD00006074
• PubChem SID: 162232980; 24888373
• PubChem CID: 735952

CALCULATED PROPERTIES

• Acid pKa: 8.696662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.12264
• LogD (pH = 7.4): 2.1023285
• Log P: 2.1229057
• Molar Refractivity: 49.7464 cm^3
• Polarizability: 18.591814 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-255 °C (dec.)(lit.)

Safety Information

• RTECS: UV7775000
• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H8N2O3S