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CAS No.: | 857283-69-3 |
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Name: | THIENO[2,3-B]PYRAZINE-6-CARBALDEHYDE |
Molecular Structure: | |
Formula: | C7H4N2OS |
Molecular Weight: | 164.18 |
Synonyms: | Thieno[2,3-b]pyrazine-6-carbaldehyde;Thieno[2,3-b]pyrazine-6-carboxaldehyde 97%; |
Density: | 1.477 g/cm3 |
Melting Point: | 108-108.5 °C |
Boiling Point: | 327.239 °C at 760 mmHg |
Flash Point: | 151.709 °C |
PSA: | 71.09000 |
LogP: | 1.50380 |
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The IUPAC name of Thieno[2,3-β]pyrazine-6-carboxaldehyde is thieno[2,3-b]pyrazine-6-carbaldehyde. With the CAS registry number 857283-69-3, it is also named as Thieno[2,3-b]pyrazine-6-carboxaldehyde 97%. In addition, its molecular formula is C7H4N2OS and its molecular weight is 164.18.
The other characteristics of Thieno[2,3-β]pyrazine-6-carboxaldehyde can be summarized as: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.168; (4)ACD/LogD (pH 7.4): 1.168; (5)ACD/BCF (pH 5.5): 4.545; (6)ACD/BCF (pH 7.4): 4.545; (7)ACD/KOC (pH 5.5): 102.876; (8)ACD/KOC (pH 7.4): 102.876; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.09 Å2; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 45.415 cm3; (15)Molar Volume: 111.142 cm3; (16)Polarizability: 18.004×10-24cm3; (17)Surface Tension: 75.503 dyne/cm; (18)Density: 1.477 g/cm3; (19)Flash Point: 151.709 °C; (20)Melting Point: 108-108.5 °C; (21)Enthalpy of Vaporization: 56.952 kJ/mol; (22)Boiling Point: 327.239 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cnc2c(n1)cc(s2)C=O
(2)InChI: InChI=1/C7H4N2OS/c10-4-5-3-6-7(11-5)9-2-1-8-6/h1-4H
(3)InChIKey: PDSFQJXYTQJKFG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H4N2OS/c10-4-5-3-6-7(11-5)9-2-1-8-6/h1-4H
(5)Std. InChIKey: PDSFQJXYTQJKFG-UHFFFAOYSA-N