(3R,5S,8aR)-3-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile

• ChemBase ID: 142041
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1ccc(cc1)[C@@H]1CO[C@H]2N1[C@@H](CCC2)C#N
• Canonical SMILES: N#C[C@@H]1CCC[C@@H]2N1[C@@H](CO2)c1ccccc1
• 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+/m0/s1
• InChIKey: GQHMNZGZXHZLEN-MELADBBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,8aR)-3-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
• IUPAC Traditional name: (3R,5S,8aR)-3-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
• Synonyms: (-)-2-Cyano-6-phenyloxazolopiperidine; [3R-(3α,5β,8aβ)]-Hexahydro-3-phenyl-5H-oxazolo[3,2-a]pyridin-5-carbonitrile; (3R,5S,8aR)-(-)-Hexahydro-3-phenyl-5H-oxazolo[3,2-a]pyridine-5-carbonitrile; (-)-2-氰基-6-苯基噁唑哌啶; [3R-(3α,5β,8aβ)]-六氢-3-苯基-5H-噁唑并[3,2-a]吡啶-5-甲腈; (3R,5S,8aR)-(-)-六氢-3-苯基-5H-噁唑[3,2-a]吡啶-5-甲腈

Database IDs

• CAS Number: 88056-92-2
• MDL Number: MFCD00142338
• PubChem SID: 162236272; 24883171
• PubChem CID: 2724819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4459772
• LogD (pH = 7.4): 2.4512725
• Log P: 2.4513404
• Molar Refractivity: 65.1446 cm^3
• Polarizability: 25.660572 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H16N2O

DETAILS

Sigma Aldrich - 642118

Packaging
1 g in glass bottle