Home > Compound List > Compound details
MFCD07852047 molecular structure
click picture or here to close

2-bromo-N-(5-methyl-1,2-oxazol-3-yl)butanamide

ChemBase ID: 72413
Molecular Formular: C8H11BrN2O2
Molecular Mass: 247.08914
Monoisotopic Mass: 246.0003896
SMILES and InChIs

SMILES:
c1(noc(c1)C)NC(=O)C(Br)CC
Canonical SMILES:
CCC(C(=O)Nc1noc(c1)C)Br
InChI:
InChI=1S/C8H11BrN2O2/c1-3-6(9)8(12)10-7-4-5(2)13-11-7/h4,6H,3H2,1-2H3,(H,10,11,12)
InChIKey:
XJVMTBXUJAQJKS-UHFFFAOYSA-N

Cite this record

CBID:72413 http://www.chembase.cn/molecule-72413.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(5-methyl-1,2-oxazol-3-yl)butanamide
IUPAC Traditional name
2-bromo-N-(5-methyl-1,2-oxazol-3-yl)butanamide
Synonyms
2-Bromo-N-(5-methylisoxazol-3-yl)butanamide
MDL Number
MFCD07852047
PubChem SID
162037373
PubChem CID
16227038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16227038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.066691  H Acceptors
H Donor LogD (pH = 5.5) 2.1836448 
LogD (pH = 7.4) 2.1835573  Log P 2.1836462 
Molar Refractivity 54.5808 cm3 Polarizability 19.593094 Å3
Polar Surface Area 55.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105°C expand Show data source
Hydrophobicity(logP)
2.025 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

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