-
Name
OSU-03012
- EINECS
- CAS No. 742112-33-0
- Article Data3
- CAS DataBase
- Density 1.369 g/cm3
- Solubility
- Melting Point
- Formula C26H19F3N4O
- Boiling Point 683.017 °C at 760 mmHg
- Molecular Weight 460.458
- Flash Point 366.876 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-{4-[5-(Phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide;2-Amino-N-(4-(5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide;
- PSA 72.94000
- LogP 6.53500
OSU-03012 Specification
The IUPAC name of OSU-03012 is 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetamide. With the CAS registry number 742112-33-0, it is also named as N-{4-[5-(Phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide. In addition, its molecular formula is C26H19F3N4O and molecular weight is 460.45047.
The other characteristics of OSU-03012 can be summarized as: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 211; (6)ACD/BCF (pH 7.4): 3346; (7)ACD/KOC (pH 5.5): 688; (8)ACD/KOC (pH 7.4): 10915; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.94 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 122.603 cm3; (15)Molar Volume: 336.46 cm3; (16)Polarizability: 48.604×10-24cm3; (17)Surface Tension: 48.112 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 366.876 °C; (20)Enthalpy of Vaporization: 100.191 kJ/mol; (21)Boiling Point: 683.017 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c2nn(c1ccc(NC(=O)CN)cc1)c(c2)c5cc4ccc3ccccc3c4cc5
(2)InChI: InChI=1/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
(3)InChIKey: YULUCECVQOCQFQ-UHFFFAOYAU
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