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330-95-0

Basic Information
CAS No.: 330-95-0
Name: Nicarbazin
Molecular Structure:
Molecular Structure of 330-95-0 (Nicarbazin)
Formula: C13H10N4O5.C6H8N2O
Molecular Weight: 426.38
Synonyms: N,N′-Bis(4-nitrophenyl)urea compd. with 4,6-dimethyl-2-pyrimidinol (1:1);Urea, N,N′-bis(4-nitrophenyl)-, compd. with 4,6-dimethyl-2(1h)-pyrimidinone (1:1) (9Cl);1,3-Bis(4-nitrophenyl)urea--4,6-dimethylpyrimidin-2-ol (1:1);Nicoxin;Urea, N,N-bis(4-nitrophenyl)-, compd. with 4, 6-dimethyl-2(1H)-pyrimidinone (1:1);4, 4-Dinitrocarbanilide, 4,6-dimethyl-2-pyrimidinol;MK 75;Nirazin;1,3-Bis(4-nitrophenyl)urea; 4,6-dimethyl-1H-pyrimidin-2-one;
EINECS: 206-359-1
Density: 1.4663 (rough estimate)
Melting Point: 265-275oC
Boiling Point: 414.8 °C at 760 mmHg
Flash Point: 204.7 °C
Solubility: Insoluble in water, ethanol, chloroform and ether, slightly soluble in dimethylformamide
Appearance: Light yellow crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 178.78000
LogP: 5.13840
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Specification

The Nicarbazine with CAS registry number of 330-95-0 is also known as 4,4'-Dinitrocarbanilide, 4,6-dimethyl-2-pyrimidinol. The IUPAC name is 1,3-Bis(4-nitrophenyl)urea; 4,6-dimethyl-1H-pyrimidin-2-one. Its EINECS registry number is 206-359-1. In addition, the formula is C13H10N4O5.C6H8N2O and the molecular weight is 426.38. This chemical is a light yellow crystalline powder and has good preventive effect for chicken cecal coccidia, amy tenella heap-shaped, giant amy tenella, poison amy tenella, bordetella amy tenella.

Physical properties about Nicarbazine are:  (1)ACD/LogP: 3.78; (2)ACD/LogD (pH 5.5): 3.78; (3)ACD/LogD (pH 7.4): 3.78; (4)ACD/BCF (pH 5.5): 436.32; (5)ACD/BCF (pH 7.4): 436.32; (6)ACD/KOC (pH 5.5): 2698.85; (7)ACD/KOC (pH 7.4): 2698.83; (8)#H bond acceptors: 9; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 115.19Å2; (12)Flash Point: 204.7 °C; (13)Enthalpy of Vaporization: 66.78 kJ/mol; (14)Boiling Point: 414.8 °C at 760 mmHg; (15)Vapour Pressure: 4.32E-07 mmHg at 25 °C.

Preparation of Nicarbazine: it is prepared by reaction of 4,4'-nitro diphenyl urea (DNC) with 2-hydroxy-4,6-dimethyl-pyrimidine (HDP). The reaction mixture has molar ratio of 1:1. What's more, the HDP is produced by condensation reaction of acetylacetone and urea.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
2. InChI: InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
3. InChIKey: UKHWDRMMMYWSFL-UHFFFAOYSA-N

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