CAS No.42116-21-2,Benzyl-4,6-dimethyl-pyrimidine-2-thio formate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	42116-21-2
Name:	Benzyl-4,6-dimethyl-pyrimidine-2-thio formate

Formula:	C₁₄H₁₄N₂O₂S
Molecular Weight:	274.343
Synonyms:	O-Benzyl S-(4,6-dimethyl-2-pyrimidinyl)carbonothionate;Benzyl-4,6-dimethyl-pyrimidine-2-thio formate;
EINECS:	255-662-5
Density:	1.25 g/cm³
Melting Point:	61-66 ºC
Boiling Point:	455.2 ºC at 760 mmHg
Flash Point:	229.1 ºC
Appearance:	yellowish-brown crystalline powder
Safety:	24/25
PSA:	77.38000
LogP:	3.52230

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Specification

The IUPAC name of Benzyl-4,6-dimethyl-pyrimidine-2-thio formate is Benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate. With the CAS registry number 42116-21-2, it is also named as O-Benzyl S-(4,6-dimethyl-2-pyrimidinyl)carbonothionate. In addition, its molecular formula is C₁₄H₁₄N₂O₂S and its molecular weight is 274.33. Besides, it is yellowish-brown crystalline powder which should be stored in closed, cool and dry place at 4 °C. When you are using this chemical, please avoid contact with skin and eyes. Moreover, this chemical is used as intermediates which is used for compounding ubenimex.

The other characteristics of Benzyl-4,6-dimethyl-pyrimidine-2-thio formate can be summarized as: (1)EINECS: 255-662-5; (2)ACD/LogP: 3.50; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.5; (5)ACD/LogD (pH 7.4): 3.5; (6)ACD/BCF (pH 5.5): 267.11; (7)ACD/BCF (pH 7.4): 267.11; (8)ACD/KOC (pH 5.5): 1899.48; (9)ACD/KOC (pH 7.4): 1899.48; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 77.38 Å²; (14)Index of Refraction: 1.608; (15)Molar Refractivity: 75.43 cm³; (16)Molar Volume: 218 cm³; (17)Polarizability: 29.9×10^-24cm³; (18)Surface Tension: 58.5 dyne/cm; (19)Density: 1.25 g/cm³; (20)Flash Point: 229.1 °C; (21)Melting point: 61-66 °C; (22)Enthalpy of Vaporization: 71.49 kJ/mol; (23)Boiling Point: 455.2 °C at 760 mmHg; (24)Vapour Pressure: 1.79E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Sc1nc(cc(n1)C)C)OCc2ccccc2
(2)InChI:InChI=1/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
(3)InChIKey:DGAUFTRWMCEXLW-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
(5)Std. InChIKey:DGAUFTRWMCEXLW-UHFFFAOYSA-N