Name: 5-Hydroxy-2-methylsulfanyl-furo[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
SKU: 62094-70-6

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Basic Information

Molecular Structure:
CAS No.:	62094-70-6
Name:	5-Hydroxy-2-methylsulfanyl-furo[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

Formula:	C₁₀H₁₀N₂O₄S
Molecular Weight:	254.266
Synonyms:	5-Hydroxy-2-methylsulfanyl-furo[2,3-d]pyrimidine-6-carboxylic acid ethyl ester;Ethyl 5-hydroxy-2-(methylsulfanyl)furo[2,3-d]pyrimidine-6-carboxylate;furo[2,3-d]pyrimidine-6-carboxylic acid, 5-hydroxy-2-(methylthio)-, ethyl ester;
Density:	1.0481 g/cm³
Boiling Point:	415.922 °C at 760 mmHg
Flash Point:	205.342 °C
PSA:	110.75000
LogP:	1.82700

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Specification

The 5-Hydroxy-2-methylsulfanylfuro[2,3-d]pyrimidine-6-carboxylic acid ethyl ester, with the CAS registry number 62094-70-6, has the systematic name of ethyl 5-hydroxy-2-methylsulfanyl-furo[2,3-d]pyrimidine-6-carboxylate. And the molecular formula of the chemical is C₁₀H₁₀N₂O₄S.

The characteristics of 5-Hydroxy-2-methylsulfanylfuro[2,3-d]pyrimidine-6-carboxylic acid ethyl ester are as followings: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.945; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.699; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 110.75 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 62.301 cm³; (15)Molar Volume: 171.711 cm³; (16)Polarizability: 24.698×10^-24cm³; (17)Surface Tension: 75.671 dyne/cm; (18)Density: 1.481 g/cm³; (19)Flash Point: 205.342 °C; (20)Enthalpy of Vaporization: 69.504 kJ/mol; (21)Boiling Point: 415.922 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)c1c(c2cnc(nc2o1)SC)O
(2)InChI: InChI=1/C10H10N2O4S/c1-3-15-9(14)7-6(13)5-4-11-10(17-2)12-8(5)16-7/h4,13H,3H2,1-2H3
(3)InChIKey: NACWWBGUVMPIIA-UHFFFAOYAH