Name: bis(1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylato-N3,O4)iron
SKU: 85187-45-7

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Basic Information

Molecular Structure:
CAS No.:	85187-45-7
Name:	bis(1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylato-N3,O4)iron

Formula:	C₁₀H₆FeN₄O₈
Molecular Weight:	366.0216
Synonyms:	Bis(1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylato-N3,O4)iron;Iron orotate;
EINECS:	286-135-8

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Specification

The Iron orotate (7CI), with the CAS registry number 85187-45-7, is also known as Iron orotate. Its EINECS registry number is 286-135-8. This chemical's molecular formula is C₁₀H₆FeN₄O₈ and molecular weight is 366.0216. What's more, its IUPAC name is 2, 4-Dioxo-1H-pyrimidine-6-carboxylate; iron(2+). This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Iron orotate (7CI) are: (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)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 77.92 Å².

You can still convert the following datas into molecular structure:
(1) SMILES: [Fe+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.Fe/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: QOOMRZNLVISVGR-NUQVWONBAK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	4420mg/kg (4420mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 56(6), Pg. 214S, 1960.