3-Methyl-2-oxobutanoic acid - L-histidine (1:1)
[CAS# 78000-39-2]

Identification

• Name: 3-Methyl-2-oxobutanoic acid - L-histidine (1:1)
• Synonyms: L-histidine mono(3-methyl-2-oxobutyrate)
• Molecular Formula: C₁₁H₁₇N₃O₅
• Molecular Weight: 271.27
• CAS Registry Number: 78000-39-2
• EINECS: 278-815-8
• SMILES: N[C@@H](Cc1cncn1)C(O)=O.CC(C)C(=O)C(O)=O
• InChI: 1S/C6H9N3O2.C5H8O3/c7-5(6(10)11)1-4-2-8-3-9-4;1-3(2)4(6)5(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3H,1-2H3,(H,7,8)/t5-;/m0./s1
• InChIKey: TWBDHGZHCGZKOQ-JEDNCBNOSA-N

Properties

• Boiling point: 550.2°C at 760 mmHg (Cal.)
• Flash point: 286.6°C (Cal.)