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N4-Benzoylcytosine

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Name

N4-Benzoylcytosine

EINECS 628-907-2
CAS No. 26661-13-2 Density 1.33 g/cm3
PSA 74.85000 LogP 1.09520
Solubility N/A Melting Point >300 °C (dec.)(lit.)
Formula C11H9N3O2 Boiling Point N/A
Molecular Weight 215.211 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/22-36/37/38
Molecular Structure Molecular Structure of 26661-13-2 (N4-Benzoylcytosine) Hazard Symbols IrritantXi
Synonyms

Benzamide,N-(1,2-dihydro-2-oxo-4-pyrimidinyl)- (8CI,9CI);Cytosine, N-benzoyl- (6CI);2(1H)-Pyrimidinone, 4-(benzoylamino)-;2-Hydroxy-4-benzamidopyrimidine;4-n-Benzoylcytosine;N-Benzoylcytosine;N4-Benzoylcytosine;NSC 211617;benzamide, N-(1,2-dihydro-2-oxo-4-pyrimidinyl)-;N-(2-Oxo-1,2-dihydropyrimidin-4-yl)benzamide;N4-Benzoyl Cytosine;N4-Benzoylcytosine;

Article Data 20

N4-Benzoylcytosine Specification

The N4-Benzoylcytosine, with the CAS registry number 26661-13-2, has the systematic name of N-(2-oxo-2,3-dihydropyrimidin-4-yl)benzamide. It belongs to the following product categories: Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrimidines. And the molecular formula of the chemical is C11H9N3O2.

The characteristics of N4-Benzoylcytosine are as followings: (1)ACD/LogP: -1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.56; (6)ACD/KOC (pH 7.4): 4.54; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 52.98 Å2; (11)Index of Refraction: 1.652; (12)Molar Refractivity: 59 cm3; (13)Molar Volume: 161.3 cm3; (14)Polarizability: 23.39×10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.33 g/cm3.

Preparation of N4-Benzoylcytosine: This chemical can be prepared by 4-amino-1H-pyrimidin-2-one and benzoic acid anhydride. The reaction will need reagent 4-Dimethylaminopyridine, and the menstruum acetonitrile. The reaction time is 7 hours with heating, and the yield is about 91%. 

Uses of N4-Benzoylcytosine: It can react with Diethyl 2-Bromoethoxymethanephosphonate to produce [2-(4-benzoylamino-5-methyl-2-oxo-2H-pyrimidin-1-yl)-ethoxymethyl]-phosphonic acid diethyl ester. This reaction will need reagent Sodium hydride, and the menstruum dimethylformamide. The reaction temperature is 80°C, and the yield is about 56%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2/N=C\C=C(\NC(=O)c1ccccc1)N2
(2)InChI: InChI=1/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
(3)InChIKey: XBDUZBHKKUFFRH-UHFFFAOYAJ

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