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2510-27-2 molecular structure
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2-(dimethyl-1,2-oxazol-4-yl)acetic acid

ChemBase ID: 18984
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
c1(c(onc1C)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(C)noc1C
InChI:
InChI=1S/C7H9NO3/c1-4-6(3-7(9)10)5(2)11-8-4/h3H2,1-2H3,(H,9,10)
InChIKey:
ZEONKMXUCHNYRN-UHFFFAOYSA-N

Cite this record

CBID:18984 http://www.chembase.cn/molecule-18984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethyl-1,2-oxazol-4-yl)acetic acid
IUPAC Traditional name
(dimethyl-1,2-oxazol-4-yl)acetic acid
Synonyms
(3,5-Dimethylisoxazol-4-yl)acetic acid
2-(3,5-dimethylisoxazol-4-yl)acetic acid
(3,5-Dimethyl-isoxazol-4-yl)-acetic acid
CAS Number
2510-27-2
MDL Number
MFCD05864546
PubChem SID
160982291
PubChem CID
2063338

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8841584  H Acceptors
H Donor LogD (pH = 5.5) -1.3199725 
LogD (pH = 7.4) -2.918038  Log P 0.306471 
Molar Refractivity 38.5488 cm3 Polarizability 14.148935 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119°C expand Show data source
Partition Coefficient
0.547 expand Show data source
Hydrophobicity(logP)
-0.169 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
97% 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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