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84163-21-3 molecular structure
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phenyl 4-(1,2-benzoxazol-3-yl)piperidine-1-carboxylate

ChemBase ID: 176775
Molecular Formular: C19H18N2O3
Molecular Mass: 322.35782
Monoisotopic Mass: 322.13174245
SMILES and InChIs

SMILES:
c1ccc2c(c1)onc2C1CCN(CC1)C(=O)Oc1ccccc1
Canonical SMILES:
O=C(N1CCC(CC1)c1noc2c1cccc2)Oc1ccccc1
InChI:
InChI=1S/C19H18N2O3/c22-19(23-15-6-2-1-3-7-15)21-12-10-14(11-13-21)18-16-8-4-5-9-17(16)24-20-18/h1-9,14H,10-13H2
InChIKey:
NGRNBVDYWKRIAB-UHFFFAOYSA-N

Cite this record

CBID:176775 http://www.chembase.cn/molecule-176775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl 4-(1,2-benzoxazol-3-yl)piperidine-1-carboxylate
IUPAC Traditional name
phenyl 4-(1,2-benzoxazol-3-yl)piperidine-1-carboxylate
Synonyms
4-(1,2-Benzisoxazol-3-yl)-1-piperidinecarboxylic Acid Phenyl Ester
3-(4-Piperidinyl)-1,2-benzisoxazole N-Carbamic Acid Phenyl Ester
CAS Number
84163-21-3
PubChem SID
164232685
PubChem CID
13076435

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P482005 external link Add to cart
PubChem 13076435 external link
Data Source Data ID Price
TRC
P482005 external link Add to cart Please log in.
Data Source Data ID
PubChem 13076435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4788089  LogD (pH = 7.4) 3.478809 
Log P 3.478809  Molar Refractivity 89.8179 cm3
Polarizability 35.6247 Å3 Polar Surface Area 55.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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