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| CAS No.: | 426219-53-6 |
|---|---|
| Name: | TAK-700 |
| Molecular Structure: | |
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| Formula: | C18H17N3O2 |
| Molecular Weight: | 307.3465 |
| Synonyms: | (2S,3S)-2,3-DIHYDROXY-4-OXO-4-(PHENYLAMINO)BUTANOIC ACID COMPD.WITH6-(6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO[1,2-C]IMIDAZOL-7-YL)-N-METHYL-2-NAPHTHALENECARBOXAMIDE |
| Density: | 1.351 g/cm3 |
| Boiling Point: | 685.137 °C at 760 mmHg |
| Flash Point: | 368.157 °C |
| PSA: | 177.50000 |
| LogP: | 2.50740 |
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- Total:19 Page 1 of 1 1
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Specification
The TAK-700 has CAS registry number 426219-53-6. This chemical's molecular formula is C18H17N3O2 and molecular weight is 307.3465. What's more, its systematic name is called 6-(7-Hydroxy-6, 7-dihydro-5H-pyrrolo[1, 2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide.
Physical properties about TAK-700 are: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 17; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.15 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 87.42 cm3; (15)Molar Volume: 227.566 cm3; (16)Surface Tension: 55.989 dyne/cm; (17)Density: 1.351 g/cm3; (18)Flash Point: 368.157 °C; (19)Enthalpy of Vaporization: 105.53 kJ/mol; (20)Boiling Point: 685.137 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NC)c2ccc1cc(ccc1c2)C4(O)c3cncn3CC4
(2) InChI: InChI=1/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
(3) InChIKey: OZPFIJIOIVJZMN-UHFFFAOYAJ