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Cas Database |
| Name |
5-Methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-3H-imidazo[4,5-b]pyridine |
EINECS | N/A |
| CAS No. | 113713-24-9 | Density | 1.33 g/cm3 |
| PSA | 98.22000 | LogP | 3.27920 |
| Solubility | N/A | Melting Point |
152-154 °C(Solv: dichloromethane (75-09-2)) |
| Formula | C16H18N4O2S | Boiling Point | 530.736 °C at 760 mmHg |
| Molecular Weight | 330.411 | Flash Point | 274.78 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1H-Imidazo[4,5-b]pyridine,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]- (9CI);2-[2-((4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl)thio]-5-methoxyimidazo[4,5-b]pyridine;5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thio)imidazolo[4,5-b]pyridine;5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfanyl]imidazo[4,5-b]pyridine;5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]imidazo[4,5-b]pyridine;TU 501;Tenatoprazole sulfide; |
Article Data | 5 |
5-Methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-3H-imidazo[4,5-b]pyridine Specification
This chemical is called 5-Methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-3H-imidazo[4,5-b]pyridine, and it can also be named as 1H-imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-. With the molecular formula of C16H18N4O2S, its molecular weight is 330.40. The CAS registry number of this chemical is 113713-24-9.
Other characteristics of the 5-Methoxy-2-(4-methoxy-3,5-dimethylpyridin-2-yl)methylthio)-3H-imidazo[4,5-b]pyridine can be summarised as followings: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 28; (6)ACD/BCF (pH 7.4): 70; (7)ACD/KOC (pH 5.5): 285; (8)ACD/KOC (pH 7.4): 704; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.22 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 90.959 cm3; (15)Molar Volume: 248.476 cm3; (16)Polarizability: 36.059×10-24cm3; (17)Surface Tension: 69.178 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 274.78 °C; (20)Enthalpy of Vaporization: 80.608 kJ/mol; (21)Boiling Point: 530.736 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: n1c(OC)ccc3c1nc(SCc2ncc(c(OC)c2C)C)n3
2.InChI: InChI=1/C16H18N4O2S/c1-9-7-17-12(10(2)14(9)22-4)8-23-16-18-11-5-6-13(21-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
3.InChIKey: ZZRLRRBNMPMTIL-UHFFFAOYAE
4.Std. InChI: InChI=1S/C16H18N4O2S/c1-9-7-17-12(10(2)14(9)22-4)8-23-16-18-11-5-6-13(21-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
5.Std. InChIKey: ZZRLRRBNMPMTIL-UHFFFAOYSA-N
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