2,4-Imidazolidinedione,5,5-diphenyl-, calcium salt (2:1) (17199-74-5)

The Phenytoin calcium, with the CAS registry number 17199-74-5 and the EINECS registry number 241-241-3, has the systematic name of 2,4-imidazolidinedione, 5,5-diphenyl-, calcium salt (1:1). And it should be store at 2-8°C. The molecular formula of the chemical is C₁₅H₁₀CaN₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 48.72; (6)ACD/BCF (pH 7.4): 45.06; (7)ACD/KOC (pH 5.5): 561.75; (8)ACD/KOC (pH 7.4): 519.53; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.62 Å².

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Ca+2].O=C2NC(=O)NC2(c1ccccc1)c3ccccc3
(2)InChI: InChI=1/C15H12N2O2.Ca/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+2
(3)InChIKey: BJXCWMFJUOHSBQ-UHFFFAOYAK