CAS No.106565-71-3,(3S 5R 8AS)-(+)-HEXAHYDRO-3-PHENYL-5H-O& Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106565-71-3
Name:	(3S 5R 8AS)-(+)-HEXAHYDRO-3-PHENYL-5H-O&

Formula:	C₁₄H₁₆N₂O
Molecular Weight:	228.29
Synonyms:	5H-Oxazolo[3,2-a]pyridine-5-carbonitrile,hexahydro-3-phenyl-, [3S-(3a,5b,8ab)]-;
Density:	1.187 g/cm³
Melting Point:	79-83 °C(lit.)
Boiling Point:	392.817 °C at 760 mmHg
Flash Point:	191.369 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	36.26000
LogP:	2.39998

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Specification

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