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51785-15-0 molecular structure
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2-(piperidin-3-yl)-1,3-benzoxazole

ChemBase ID: 246321
Molecular Formular: C12H14N2O
Molecular Mass: 202.25236
Monoisotopic Mass: 202.11061308
SMILES and InChIs

SMILES:
c1(nc2c(o1)cccc2)C1CNCCC1
Canonical SMILES:
C1CCC(CN1)c1nc2c(o1)cccc2
InChI:
InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2
InChIKey:
MNJITFGKRQIUJN-UHFFFAOYSA-N

Cite this record

CBID:246321 http://www.chembase.cn/molecule-246321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-3-yl)-1,3-benzoxazole
IUPAC Traditional name
2-(piperidin-3-yl)-1,3-benzoxazole
Synonyms
2-piperidin-3-yl-1,3-benzoxazole
CAS Number
51785-15-0
754126-86-8
MDL Number
MFCD06660810
PubChem SID
164302231
PubChem CID
4961928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4961928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4500042  LogD (pH = 7.4) -0.26048204 
Log P 1.7024155  Molar Refractivity 57.4414 cm3
Polarizability 23.7708 Å3 Polar Surface Area 38.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.536 expand Show data source
Purity
95% expand Show data source
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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