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64957-86-4 molecular structure
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2-(2,6-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

ChemBase ID: 302342
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
CC1(COC(=N1)c1c(cccc1OC)OC)C
Canonical SMILES:
COc1cccc(c1C1=NC(CO1)(C)C)OC
InChI:
InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)11-9(15-3)6-5-7-10(11)16-4/h5-7H,8H2,1-4H3
InChIKey:
ROAVQVZZFABISD-UHFFFAOYSA-N

Cite this record

CBID:302342 http://www.chembase.cn/molecule-302342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
IUPAC Traditional name
2-(2,6-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
Synonyms
2-(2,6-Dimethoxyphenyl)-4,4-dimethyl-2-oxazoline
2-(2,6-二甲氧基苯基)-4,4-二甲基-2-噁唑啉
CAS Number
64957-86-4
MDL Number
MFCD00151812
Beilstein Number
1124449

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1899915  LogD (pH = 7.4) 2.1902742 
Log P 2.1902778  Molar Refractivity 65.3204 cm3
Polarizability 25.250563 Å3 Polar Surface Area 40.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-69°C expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • An o-methoxy group is readily displaced, e.g. by Grignard or organolithium reagents, providing a useful route to alkylated or arylated derivatives. For an example, see 2-Amino-2-methyl-1-propanol, A17814.
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PATENTS

PATENTS

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INTERNET

INTERNET

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