1008-74-8 (5-甲基-3-苯基异噁唑,5-methyl-3-phenyl-1,2-oxazole)

快速询单

结构式：

5-甲基-3-苯基异噁唑MOL文件

CAS号：

1008-74-8

中文名称：

5-甲基-3-苯基异噁唑

英文名称：

5-methyl-3-phenyl-1,2-oxazole

分子式：

C₁₀H₉NO

分子量：

159.184562444687

5-甲基-3-苯基异噁唑(1008-74-8)名称与标识符

名称

中文别名：

5-甲基-3-苯基异噁唑;

英文别名：

Isoxazole,5-methyl-3-phenyl-;5-Methyl-3-phenylisoxazole;5-methyl-3-phenyl-1,2-oxazole;Isoxazole, 5-methyl-3-phenyl- (7CI,8CI,9CI);NSC 74482;5-methyl-3-phenyl-isoxazole;1008-74-8;I+/--Methyl-I(3)-phenyl-isoxazol;InChI=1/C10H9NO/c1-8-7-10(11-12-8)9-5-3-2-4-6-9/h2-7H,1H3;AKOS006273640;NSC-74482;3-phenyl-5-methylisoxazole;DTXSID50143517;Isoxazole, 5-methyl-3-phenyl-;BAA00874;2YU45G8ZUK;BB 0263030;CS-0238546;UCGIIOJWRLQBRP-UHFFFAOYSA-;NSC74482;SCHEMBL354043;EN300-197148;

标识符

MDL：

MFCD00234631

InChIKey：

UCGIIOJWRLQBRP-UHFFFAOYSA-N

Inchi：

1S/C10H9NO/c1-8-7-10(11-12-8)9-5-3-2-4-6-9/h2-7H,1H3

SMILES：

O1C(C)=CC(C2C=CC=CC=2)=N1

5-甲基-3-苯基异噁唑(1008-74-8)物化性质

实验特性

LogP : 2.65000
PSA : 26.03

计算特性

精确分子量 : 159.06847
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 1
同位素质量 : 159.068413911g/mol
重原子数量 : 12
复杂度 : 143
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.4
拓扑分子极性表面积 : 26Å²

5-甲基-3-苯基异噁唑(1008-74-8)相关文献

1. The kinetics and mechanism of the electrophilic substitution of heteroaromatic compounds. Part XLVII. Nitration of phenylisoxazoles
Alan R. Katritzky,Mustafa Konya,H. Okan Tarhan,Alan G. Burton J. Chem. Soc. Perkin Trans. 2 1975 1627
2. 1113. Derivatives of 6-aminopenicillanic acid. Part VII. Further 3,5-disubstituted isoxazole-4-carboxylic acid derivatives
F. P. Doyle,J. C. Hanson,A. A. W. Long,J. H. C. Nayler J. Chem. Soc. 1963 5845
3. Photorearrangements of phenyloxazoles
Minoru Maeda,Masaharu Kojima J. Chem. Soc. Perkin Trans. 1 1977 239
4. Design, microwave-assisted synthesis, bioactivity and SAR of novel substituted 2-phenyl-2-cyclohexanedione enol ester derivatives
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5. Coordinate-polymerized organic ligand towards an efficient catalyst for selective hydrocarbon oxidation
Kaixuan Li,Hailiang Hu,Beibei Liu,Xiaoling Lin,Hui Huang,Yang Liu,Zhenhui Kang RSC Adv. 2016 6 63940
6. 1112. Derivatives of 6-aminopenicillanic acid. Part VI. Penicillins from 3- and 5-phenylisoxazole-4-carboxylic acids and their alkyl and halogen derivatives
F. P. Doyle,J. C. Hanson,A. A. W. Long,J. H. C. Nayler,E. R. Stove J. Chem. Soc. 1963 5838
7. Design, synthesis and in vitro biological evaluation of isoxazol-4-carboxa piperidyl derivatives as new anti-influenza A agents targeting virus nucleoprotein
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Hongji Li,Anon Bunrit,Ning Li,Feng Wang Chem. Soc. Rev. 2020 49 3748
9. Isolation, structure elucidation, and synthesis of novel penicillin degradation products: thietan-2-ones
Kirk A. Ashline,Robin P. Attrill,Edward K. Chess,J. Peter Clayton,Ernest A. Cutmore,Jeremy R. Everett,John H. C. Nayler,David E. Pereira,Walter J. Smith,John W. Tyler,Michael L. Vieira,Michal Sabat J. Chem. Soc. Perkin Trans. 2 1990 1559
10. Kinetics and mechanism of 1,3-cycloaddition of a substituted benzonitrile oxide to a series of arylacetylenes
P. Beltrame,C. Veglio,M. Simonetta J. Chem. Soc. B 1967 867