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166964-09-6 molecular structure
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4-chloro-3-methyl-1,2-oxazol-5-amine

ChemBase ID: 42105
Molecular Formular: C4H5ClN2O
Molecular Mass: 132.5483
Monoisotopic Mass: 132.00904047
SMILES and InChIs

SMILES:
c1(c(onc1C)N)Cl
Canonical SMILES:
Cc1noc(c1Cl)N
InChI:
InChI=1S/C4H5ClN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3
InChIKey:
QMZMMMMDQVQCHL-UHFFFAOYSA-N

Cite this record

CBID:42105 http://www.chembase.cn/molecule-42105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-methyl-1,2-oxazol-5-amine
IUPAC Traditional name
4-chloro-3-methyl-1,2-oxazol-5-amine
Synonyms
4-Chloro-3-methyl-5-isoxazolamine
5-Amino-4-chloro-3-methylisoxazole
4-chloro-3-methyl-1,2-oxazol-5-amine
CAS Number
166964-09-6
MDL Number
MFCD08443950
PubChem SID
162046868
PubChem CID
10582822

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.665558  H Acceptors
H Donor LogD (pH = 5.5) 0.3334256 
LogD (pH = 7.4) 0.33356926  Log P 0.3335711 
Molar Refractivity 30.85 cm3 Polarizability 11.272152 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65 - 68 °C expand Show data source
Hydrophobicity(logP)
0.832 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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