4-Pyrimidinecarboxylicacid, 1,2,3,6-tetrahydro-2,6-dioxo-, calcium salt (2:1) (22454-86-0)

The IUPAC name of Calcium orotate is Calcium 2,4-dioxo-1H-pyrimidine-6-carboxylate. With the CAS registry number 22454-86-0, it is also named as Calcium 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate. The product's its molecular formula is C₁₀H₆CaN₄O₈ and its molecular weight is 350.25. In addition, it is hardly soluble in water and practically insoluble in 96% Ethanol and Ether. This chemical is white to almost white crystalline powder.

The other characteristics of Calcium orotate can be summarized as: (1)ACD/LogP: -0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.66; (4)ACD/LogD (pH 7.4): -4.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)Freely Rotating Bonds: 1; (10)H-Bond Donor: 4; (11)H-Bond Acceptor: 8; (12)Rotatable Bond Count: 0; (13)Tautomer Count: 45; (14)Exact Mass: 349.981154; (15)MonoIsotopic Mass: 349.981154; (16)Topological Polar Surface Area: 197; (17)Heavy Atom Count: 23; (18)Complexity: 262; (19)EINECS: 245-009-2.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Ca+2].O=C([O-])\C1=C\C(=O)NC(=O)N1.[O-]C(=O)\C1=C\C(=O)NC(=O)N1
(2)InChI:InChI=1/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
(3)InChIKey:SZKLQJZEAFLPDA-NUQVWONBAD
(4)Std. InChI:InChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
(5)Std. InChIKey:SZKLQJZEAFLPDA-UHFFFAOYSA-L