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199277-80-0 molecular structure
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2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylpyridine

ChemBase ID: 798760
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
n1c(cccc1C)C1=N[C@H](CO1)C(C)(C)C
Canonical SMILES:
Cc1cccc(n1)C1=N[C@H](CO1)C(C)(C)C
InChI:
InChI=1S/C13H18N2O/c1-9-6-5-7-10(14-9)12-15-11(8-16-12)13(2,3)4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKey:
NHWBZSGKOQHPDW-LLVKDONJSA-N

Cite this record

CBID:798760 http://www.chembase.cn/molecule-798760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylpyridine
IUPAC Traditional name
2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylpyridine
Synonyms
2-((4s)-4-(tert-butyl)-4,5-dihydro-2-oxazolyl)-6-methylpyridine
CAS Number
199277-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12205 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7003214  LogD (pH = 7.4) 2.788831 
Log P 2.790088  Molar Refractivity 63.2121 cm3
Polarizability 24.762653 Å3 Polar Surface Area 34.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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