Home > Compound List > Compound details
MFCD06655667 molecular structure
click picture or here to close

5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazol-2-amine

ChemBase ID: 72136
Molecular Formular: C11H13N3O3S
Molecular Mass: 267.30422
Monoisotopic Mass: 267.06776229
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2nc(oc2cc1)N)N1CCCC1
Canonical SMILES:
Nc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCCC1
InChI:
InChI=1S/C11H13N3O3S/c12-11-13-9-7-8(3-4-10(9)17-11)18(15,16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
InChIKey:
ONZSHSBRNGDIGQ-UHFFFAOYSA-N

Cite this record

CBID:72136 http://www.chembase.cn/molecule-72136.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazol-2-amine
IUPAC Traditional name
5-(pyrrolidine-1-sulfonyl)-1,3-benzoxazol-2-amine
Synonyms
5-(Pyrrolidin-1-ylsulfonyl)-1,3-benzoxazol-2-amine
MDL Number
MFCD06655667
PubChem SID
162037292
PubChem CID
4962238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.733595  H Acceptors
H Donor LogD (pH = 5.5) 0.63435954 
LogD (pH = 7.4) 0.6343695  Log P 0.63436985 
Molar Refractivity 66.3891 cm3 Polarizability 26.907768 Å3
Polar Surface Area 89.43 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 - 242°C expand Show data source
Hydrophobicity(logP)
1.082 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