Guanidine,N-(4-chlorophenyl)-N'-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)- supplier

Name
N-(4-CHLOROPHENYL)-N-(4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)GUANIDE
EINECS
CAS No. 5429-13-0
Article Data6
CAS DataBase
Density 1.46 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₂ClN₅O
Boiling Point 442.8 °C at 760 mmHg
Molecular Weight 277.713
Flash Point 221.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Guanidine,1-(p-chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)- (8CI);Guanidine,N-(4-chlorophenyl)-N'-(1,2-dihydro-6-methyl-4-oxo-2-pyrimidinyl)- (9CI);NSC13359;N-(4-Chlorophenyl)-N-(4-hydroxy-6-methylpyrimidin-2-yl)guanide;1-(4-Chlorophenyl)-2-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine;1-(p-Chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)-guanidin;
PSA 93.92000
LogP 2.84850

Guanidine,N-(4-chlorophenyl)-N'-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)- Specification

The Guanidine,N-(4-chlorophenyl)-N'-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)-, with the CAS registry number 5429-13-0, is also known as N-(4-Chlorophenyl)-N-(4-hydroxy-6-methylpyrimidin-2-yl)guanide. This chemical's molecular formula is C₁₂H₁₂ClN₅O and molecular weight is 277.71. What's more, its systematic name is 1-(4-Chlorophenyl)-2-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine. Its classification code is Drug / Therapeutic Agent.

Physical properties of Guanidine,N-(4-chlorophenyl)-N'-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 21.2; (6)ACD/BCF (pH 7.4): 4.67; (7)ACD/KOC (pH 5.5): 305.52; (8)ACD/KOC (pH 7.4): 67.28; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.51 Å²; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 72.14 cm³; (15)Molar Volume: 190.1 cm³; (16)Polarizability: 28.6×10^-24cm³; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.46 g/cm³; (19)Flash Point: 221.6 °C; (20)Enthalpy of Vaporization: 70.03 kJ/mol; (21)Boiling Point: 442.8 °C at 760 mmHg; (22)Vapour Pressure: 4.89E-08 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=O)N=C(N1)N=C(N)NC2=CC=C(C=C2)Cl
(2)InChI: InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
(3)InChIKey: NBQWRVCOQQZQCH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	2500mg/kg (2500mg/kg)		Journal of Medicinal Chemistry. Vol. 10, Pg. 521, 1967.

Product Name

N-(4-CHLOROPHENYL)-N-(4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)GUANIDE

Guanidine,N-(4-chlorophenyl)-N'-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)- Specification

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