Home > Compound List > Compound details
124845-04-1 molecular structure
click picture or here to close

5-cyclopropyl-1,2-oxazole-4-carboxylic acid

ChemBase ID: 142201
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1c(c(on1)C1CC1)C(=O)O
Canonical SMILES:
OC(=O)c1cnoc1C1CC1
InChI:
InChI=1S/C7H7NO3/c9-7(10)5-3-8-11-6(5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey:
KIJMAOMSRMPYIY-UHFFFAOYSA-N

Cite this record

CBID:142201 http://www.chembase.cn/molecule-142201.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopropyl-1,2-oxazole-4-carboxylic acid
IUPAC Traditional name
5-cyclopropyl-1,2-oxazole-4-carboxylic acid
Synonyms
5-Cyclopropylisoxazole-4-carboxylic acid
5-cyclopropyl-1,2-oxazole-4-carboxylic acid
5-环丙基异噁唑-4-羧酸
CAS Number
124845-04-1
MDL Number
MFCD06798100
PubChem SID
24883354
162236431
PubChem CID
14819892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14819892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1670713  H Acceptors
H Donor LogD (pH = 5.5) -0.7312243 
LogD (pH = 7.4) -2.4369054  Log P 0.61870474 
Molar Refractivity 37.0993 cm3 Polarizability 13.510183 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
159 - 161°C expand Show data source
161-165 °C(lit.) expand Show data source
Hydrophobicity(logP)
-0.04 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 644838 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle