4-Carboxy-6-(Mercaptomethyl)-3,4,5,6-Tetrahydropyrimidin-2(1H)-One
[CAS# 114132-84-2]

Identification

• Name: 4-Carboxy-6-(Mercaptomethyl)-3,4,5,6-Tetrahydropyrimidin-2(1H)-One
• Synonyms: (4S,6R)-2-Oxo-6-(Sulfanylmethyl)Hexahydropyrimidine-4-Carboxylic Acid; (4S,6R)-6-(Mercaptomethyl)-2-Oxo-4-Hexahydropyrimidinecarboxylic Acid; (4S,6R)-2-Keto-6-(Mercaptomethyl)Hexahydropyrimidine-4-Carboxylic Acid
• Molecular Formula: C₆H₁₀N₂O₃S
• Molecular Weight: 190.22
• CAS Registry Number: 114132-84-2
• SMILES: [C@H]1(C[C@@H](NC(N1)=O)CS)C(O)=O
• InChI: 1S/C6H10N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h3-4,12H,1-2H2,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1
• InChIKey: QBTQEFMFFFMOJH-DMTCNVIQSA-N

Properties

• Density: 1.336g/cm³ (Cal.)
• Boiling point: 564.014°C at 760 mmHg (Cal.)
• Flash point: 294.905°C (Cal.)