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1012042-02-2 molecular structure
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2,6-bis[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine

ChemBase ID: 142778
Molecular Formular: C27H27N3O2
Molecular Mass: 425.52218
Monoisotopic Mass: 425.21032712
SMILES and InChIs

SMILES:
c1ccc(cc1)CC[C@H]1COC(=N1)c1cccc(n1)C1=N[C@H](CO1)CCc1ccccc1
Canonical SMILES:
C([C@H]1COC(=N1)c1cccc(n1)C1=N[C@H](CO1)CCc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C27H27N3O2/c1-3-8-20(9-4-1)14-16-22-18-31-26(28-22)24-12-7-13-25(30-24)27-29-23(19-32-27)17-15-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2/t22-,23-/m0/s1
InChIKey:
IYRZZMJRGHERQU-GOTSBHOMSA-N

Cite this record

CBID:142778 http://www.chembase.cn/molecule-142778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine
IUPAC Traditional name
2,6-bis[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridine
Synonyms
(S)-BnCH2-PyBox
(S,S)-2,6-Bis(4-benzylmethyl-2-oxazolin-2-yl)pyridine
2,6-Bis((S)-4,5-dihydro-4-phenethyloxazol-2-yl)pyridine
(S,S)-2,6-双(4-苄基甲基-2-噁唑啉-2-基)吡啶
2,6-双((S)-4,5-二氢-4-苯乙基噁唑-2-基)吡啶
CAS Number
1012042-02-2
MDL Number
MFCD11656173
PubChem SID
162237004
PubChem CID
56958442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704059 external link Add to cart Please log in.
Data Source Data ID
PubChem 56958442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.149672  LogD (pH = 7.4) 6.2315073 
Log P 6.23266  Molar Refractivity 124.9927 cm3
Polarizability 48.404 Å3 Polar Surface Area 56.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-158 °C expand Show data source
Optical Rotation
[α]22/D -75, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C27H27N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 704059 external link
Application
Ligand for asymmetric Negishi cross-coupling of secondary allylic chlorides1
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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