Home > Compound List > Compound details
1035840-69-7 molecular structure
click picture or here to close

6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole

ChemBase ID: 33127
Molecular Formular: C13H15ClN2O
Molecular Mass: 250.724
Monoisotopic Mass: 250.08729079
SMILES and InChIs

SMILES:
n1c(oc2c1cc(c(c2)Cl)C)C1CCNCC1
Canonical SMILES:
Clc1cc2oc(nc2cc1C)C1CCNCC1
InChI:
InChI=1S/C13H15ClN2O/c1-8-6-11-12(7-10(8)14)17-13(16-11)9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3
InChIKey:
KUIHYDOXRHAQST-UHFFFAOYSA-N

Cite this record

CBID:33127 http://www.chembase.cn/molecule-33127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
IUPAC Traditional name
6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
Synonyms
6-Chloro-5-methyl-2-piperidin-4-yl-1,3-benzoxazole
CAS Number
1035840-69-7
MDL Number
MFCD09701652
PubChem SID
160996434
PubChem CID
25219077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5420413  LogD (pH = 7.4) 0.31636608 
Log P 2.663974  Molar Refractivity 67.4414 cm3
Polarizability 27.378998 Å3 Polar Surface Area 38.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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