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

• ChemBase ID: 142042
• 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+/m1/s1
• InChIKey: GQHMNZGZXHZLEN-MCIONIFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106565-71-3
• MDL Number: MFCD08276761
• PubChem SID: 24883163; 162236273
• PubChem CID: 13819722

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 - 642002

Packaging
1 g in glass bottle