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24691-76-7 molecular structure
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6-methyl-N-phenyl-3,4-dihydro-2H-pyran-4-carboxamide

ChemBase ID: 158394
Molecular Formular: C13H15NO2
Molecular Mass: 217.2637
Monoisotopic Mass: 217.11027873
SMILES and InChIs

SMILES:
CC1=CC(CCO1)C(=O)Nc1ccccc1
Canonical SMILES:
O=C(C1CCOC(=C1)C)Nc1ccccc1
InChI:
InChI=1S/C13H15NO2/c1-10-9-11(7-8-16-10)13(15)14-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,14,15)
InChIKey:
RVUAOAREEJAWAM-UHFFFAOYSA-N

Cite this record

CBID:158394 http://www.chembase.cn/molecule-158394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-N-phenyl-3,4-dihydro-2H-pyran-4-carboxamide
IUPAC Traditional name
2-methyl-N-phenyl-5,6-dihydro-4H-pyran-4-carboxamide
Synonyms
Pyracarbolid
吡喃灵
CAS Number
24691-76-7
EC Number
246-419-4
MDL Number
MFCD00055527
Beilstein Number
1427914
PubChem SID
162252530
24869183
PubChem CID
4347179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45646 external link Add to cart Please log in.
Data Source Data ID
PubChem 4347179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.842098  H Acceptors
H Donor LogD (pH = 5.5) 1.7162803 
LogD (pH = 7.4) 1.7162802  Log P 1.7162803 
Molar Refractivity 65.5839 cm3 Polarizability 24.13595 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UP7985000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
52/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Hazard statements
H412 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C13H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45646 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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