Basic Information | Post buying leads | Suppliers |
Name |
(3S,5R,8aS)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile |
EINECS | N/A |
CAS No. | 106565-71-3 | Density | 1.187 g/cm3 |
PSA | 36.26000 | LogP | 2.39998 |
Solubility | N/A | Melting Point |
79-83 °C(lit.) |
Formula | C14H16N2O | Boiling Point | 392.817 °C at 760 mmHg |
Molecular Weight | 228.29 | Flash Point | 191.369 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
5H-Oxazolo[3,2-a]pyridine-5-carbonitrile,hexahydro-3-phenyl-, [3S-(3a,5b,8ab)]-; |
The (3S,5R,8aS)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile, with the CAS registry number 106565-71-3, is also known as 5H-Oxazolo[3,2-a]pyridine-5-carbonitrile,hexahydro-3-phenyl-, [3S-(3a,5b,8ab)]-. This chemical's molecular formula is C14H16N2O and molecular weight is 228.29. What's more, its systematic name is (3S,5R,8aS)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile. This chemical is harmful if swallowed.
Physical properties of (3S,5R,8aS)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile are: (1)ACD/LogP: 1.712; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.71; (6)ACD/BCF (pH 7.4): 11.77; (7)ACD/KOC (pH 5.5): 202.22; (8)ACD/KOC (pH 7.4): 203.30; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.26 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 65.21 cm3; (15)Molar Volume: 192.289 cm3; (16)Polarizability: 25.851×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.187 g/cm3; (19)Flash Point: 191.369 °C; (20)Enthalpy of Vaporization: 64.262 kJ/mol; (21)Boiling Point: 392.817 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C[C@H]1CCC[C@@H]2OC[C@@H](N12)c3ccccc3
(2)Std. InChI: InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14+/m1/s1
(3)Std. InChIKey: GQHMNZGZXHZLEN-MCIONIFRSA-N