Calurin
[CAS# 52080-78-1]

Identification

• Name: Calurin
• Synonyms: Calcium; 2-Acetoxybenzoate; Urea; Benzoic Acid, 2-(Acetyloxy)-, Calcium Salt, Compd. With Urea (1:1); Carbaspirin Calcium
• Molecular Formula: C₁₉H₁₈CaN₂O₉
• Molecular Weight: 458.44
• CAS Registry Number: 52080-78-1
• SMILES: C1=CC=CC(=C1C([O-])=O)OC(C)=O.C2=CC=CC(=C2C([O-])=O)OC(C)=O.O=C(N)N.[Ca++]
• InChI: 1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
• InChIKey: VYMUGTALCSPLDM-UHFFFAOYSA-L

Properties

• Boiling point: 321.4°C at 760 mmHg (Cal.)
• Flash point: 131.2°C (Cal.)