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148461-16-9 molecular structure
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(4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole

ChemBase ID: 141163
Molecular Formular: C25H26NOP
Molecular Mass: 387.453801
Monoisotopic Mass: 387.17520109
SMILES and InChIs

SMILES:
CC(C)(C)[C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1
Canonical SMILES:
CC([C@H]1COC(=N1)c1ccccc1P(c1ccccc1)c1ccccc1)(C)C
InChI:
InChI=1S/C25H26NOP/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1
InChIKey:
DMOLTNKQLUAXPI-HSZRJFAPSA-N

Cite this record

CBID:141163 http://www.chembase.cn/molecule-141163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole
IUPAC Traditional name
(4S)-4-tert-butyl-2-[2-(diphenylphosphanyl)phenyl]-4,5-dihydro-1,3-oxazole
Synonyms
(4S)-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-4,5-dihydrooxazole
(S)-4-tert-Butyl-2-[2-(diphenylphosphino)phenyl]-2-oxazoline
(4S)-叔丁基-2-[2-(二苯基膦基)苯基]-4,5-二氢噁唑
(S)-4-叔丁基-2-[2-(二苯基膦基)苯基]-2-噁唑啉
CAS Number
148461-16-9
PubChem SID
162235398
PubChem CID
9937955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688495 external link Add to cart Please log in.
Data Source Data ID
PubChem 9937955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.575507  LogD (pH = 7.4) 6.585077 
Log P 6.5852  Molar Refractivity 116.7144 cm3
Polarizability 45.848675 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-116 °C expand Show data source
Optical Rotation
[α]22/D -57.0°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C25H26NOP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688495 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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