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672310-11-1 molecular structure
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9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate

ChemBase ID: 52570
Molecular Formular: C20H19NO3
Molecular Mass: 321.36976
Monoisotopic Mass: 321.13649347
SMILES and InChIs

SMILES:
C1CCC(=O)CN1C(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C20H19NO3/c22-14-6-5-11-21(12-14)20(23)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19H,5-6,11-13H2
InChIKey:
ZHMRQZFSADRNCI-UHFFFAOYSA-N

Cite this record

CBID:52570 http://www.chembase.cn/molecule-52570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate
(9H-fluoren-9-yl)methyl 3-oxopiperidine-1-carboxylate
IUPAC Traditional name
9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate
Synonyms
(9H-Fluoren-9-yl)methyl 3-oxopiperidine-1-carboxylate
N-Fmoc-3-piperidinone
1-Fmoc-3-piperidinone
3-Oxo-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester
N-Fmoc-3-哌啶酮
CAS Number
672310-11-1
MDL Number
MFCD03001740
PubChem SID
162057333
PubChem CID
1514170

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.373962  H Acceptors
H Donor LogD (pH = 5.5) 3.2568574 
LogD (pH = 7.4) 3.2568574  Log P 3.2568574 
Molar Refractivity 91.4263 cm3 Polarizability 36.52386 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-96 °C expand Show data source
90-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
57-60 expand Show data source
60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
H400-H410 expand Show data source
GHS Precautionary statements
P273 expand Show data source
P273-P391-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C20H19NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706639 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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