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106565-71-3 molecular structure
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(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 and InChIs

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

Cite this record

CBID:142042 http://www.chembase.cn/molecule-142042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
106565-71-3
MDL Number
MFCD08276761
PubChem SID
24883163
162236273
PubChem CID
13819722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
642002 external link Add to cart Please log in.
Data Source Data ID
PubChem 13819722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4459772  LogD (pH = 7.4) 2.4512725 
Log P 2.4513404  Molar Refractivity 65.1446 cm3
Polarizability 25.660572 Å3 Polar Surface Area 36.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-83 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H16N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642002 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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