CAS No.7234-25-5,4-METHYL-2-METHYLSULFANYL-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7234-25-5
Name:	4-METHYL-2-METHYLSULFANYL-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
Article Data:	14

Formula:	C₁₈H₂₂N₂O
Molecular Weight:	212.27
Synonyms:	Ethyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate;5-Pyrimidinecarboxylic acid,4-methyl-2-(methylthio)-,ethyl ester;1-benzyl-6,8-dimethyl-7-oxo-1-azaspiro[4.4]nonane-9-carbonitrile;S-7HNa;ethyl 4-methyl-2-methylsulfanyl-pyrimidine-5-carboxylate;S-7;Ethyl 2-methylthio-4-5-pyrimidinecarboxylate;Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate;S 7 (virucide);Emtmpc;
Density:	1.13 g/cm³
Melting Point:	59-60 °C
Boiling Point:	445.6 °C at 760 mmHg
Flash Point:	223.3 °C
Risk Codes:	20/22
Safety:	36/37
PSA:	77.38000
LogP:	1.68360

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Specification

The 5-Pyrimidinecarboxylic acid, 4-methyl-2-(methylthio)-, ethyl ester, with the CAS registry number 7234-25-5, is also known as 4-Methyl-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester ,97%. This chemical's molecular formula is C₁₈H₂₂N₂O and molecular weight is 282.38. What's more, its systematic name is 1-benzyl-7,9-dimethyl-8-oxo-1-azaspiro[4.4]nonane-6-carbonitrile.

Physical properties of 5-Pyrimidinecarboxylic acid, 4-methyl-2-(methylthio)-, ethyl ester are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.91; (7)ACD/KOC (pH 5.5): 7.09; (8)ACD/KOC (pH 7.4): 210.25; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.1 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 82.11 cm³; (15)Molar Volume: 248.6 cm³; (16)Polarizability: 32.55×10^-24 cm³; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 223.3 °C; (20)Enthalpy of Vaporization: 70.37 kJ/mol; (21)Boiling Point: 445.6 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C3C(C1(N(CCC1)Cc2ccccc2)C(C#N)C3C)C
(2)InChI: InChI=1/C18H22N2O/c1-13-16(11-19)18(14(2)17(13)21)9-6-10-20(18)12-15-7-4-3-5-8-15/h3-5,7-8,13-14,16H,6,9-10,12H2,1-2H3
(3)InChIKey: MLNZKBJDHXTXMF-UHFFFAOYAG