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| CAS No.: | 959246-52-7 |
|---|---|
| Name: | 4-BOC-7-BOCAMINO-3,4-DIHYDROQUINOXALIN-2-ONE |
| Molecular Structure: | |
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| Formula: | C18H25N3O5 |
| Molecular Weight: | 363.41 |
| Synonyms: | 4-BOC-7-BOCAMINO-3,4-DIHYDROQUINOXALIN-2-ONE;tert-butyl 6-{[(tert-butoxy)carbonyl]aMino}-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate |
| Density: | 1.227 g/cm3 |
| Boiling Point: | 476.9 °C at 760 mmHg |
| Flash Point: | 242.2 °C |
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- Total:27 Page 1 of 1 1
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Specification
The systematic name of 1(2H)-Quinoxalinecarboxylicacid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-3-oxo-,1,1-dimethylethyl ester is tert-butyl 6-(tert-butoxycarbonylamino)-3-oxo-2,4-dihydroquinoxaline-1-carboxylate. With the CAS registry number 959246-52-7, it is also named as 4-Boc-7-Bocamino-3,4-dihydroquinoxalin-2-one.
The other characteristics of 1(2H)-Quinoxalinecarboxylicacid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-3-oxo-,1,1-dimethylethyl ester can be summarized as: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)#H bond acceptors: 8; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 96.97 Å2; (9)Index of Refraction: 1.558; (10)Molar Refractivity: 95.55 cm3; (11)Molar Volume: 296 cm3; (12)Polarizability: 37.88×10-24 cm3; (13)Surface Tension: 48.9 dyne/cm; (14)Density: 1.227 g/cm3; (15)Flash Point: 242.2 °C; (16)Enthalpy of Vaporization: 74.07 kJ/mol; (17)Boiling Point: 476.9 °C at 760 mmHg; (18)Vapour Pressure: 2.94E-09 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)Nc2ccc1c(NC(=O)CN1C(=O)OC(C)(C)C)c2
2. InChI:InChI=1/C18H25N3O5/c1-17(2,3)25-15(23)19-11-7-8-13-12(9-11)20-14(22)10-21(13)16(24)26-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,22)
3. InChIKey:VFKDJIKUTOOUBN-UHFFFAOYAK
4. Std. InChI:InChI=1S/C18H25N3O5/c1-17(2,3)25-15(23)19-11-7-8-13-12(9-11)20-14(22)10-21(13)16(24)26-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,22)
5. Std. InChIKey:VFKDJIKUTOOUBN-UHFFFAOYSA-N