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153180-21-3 molecular structure
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2-(propan-2-yl)-1,3-oxazole-4-carboxylic acid

ChemBase ID: 815738
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
o1c(nc(c1)C(=O)O)C(C)C
Canonical SMILES:
CC(c1occ(n1)C(=O)O)C
InChI:
InChI=1S/C7H9NO3/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKey:
RNFLNLHKYIYMNK-UHFFFAOYSA-N

Cite this record

CBID:815738 http://www.chembase.cn/molecule-815738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
2-isopropyl-1,3-oxazole-4-carboxylic acid
Synonyms
2-isopropyloxazole-4-carboxylic acid
CAS Number
153180-21-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38145 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38145 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9338732  H Acceptors
H Donor LogD (pH = 5.5) -0.24791111 
LogD (pH = 7.4) -1.8706073  Log P 1.3251573 
Molar Refractivity 37.2937 cm3 Polarizability 14.206733 Å3
Polar Surface Area 63.33 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

INTERNET

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