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105751-19-7 molecular structure
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1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid

ChemBase ID: 39491
Molecular Formular: C21H21NO4
Molecular Mass: 351.39574
Monoisotopic Mass: 351.14705816
SMILES and InChIs

SMILES:
C1CN(C(CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
OC(=O)C1CCCCN1C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H21NO4/c23-20(24)19-11-5-6-12-22(19)21(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,24)
InChIKey:
CKLAZLINARHOTG-UHFFFAOYSA-N

Cite this record

CBID:39491 http://www.chembase.cn/molecule-39491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid
IUPAC Traditional name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid
Synonyms
Fmoc-(RS)-piperidine-2-carboxylic acid
(±)-1-Fmoc-piperidine-2-carboxylic acid
Fmoc-DL-Pip-OH
N-Fmoc-DL-pipecolic acid
1,2-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester
Fmoc-DL-pipecolic acid
N-Fmoc-piperidine-2-carboxylic acid
Fmoc-DL-哌啶甲酸
N-Fmoc-哌啶-2-甲酸
CAS Number
105751-19-7
MDL Number
MFCD01823265
PubChem SID
161002798
PubChem CID
3790985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3790985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8114028  H Acceptors
H Donor LogD (pH = 5.5) 2.0713682 
LogD (pH = 7.4) 0.5054425  Log P 3.7625513 
Molar Refractivity 96.8672 cm3 Polarizability 38.790695 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-120 °C expand Show data source
113-121°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) 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
36/37/38-50/53 expand Show data source
50/53 expand Show data source
Safety Statements
26-37-57-60 expand Show data source
60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H400-H410 expand Show data source
H400 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
P273 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C21H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706477 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for racemic solid-phase preparation of human protease activated receptor 2 agonists and antagonists1Analyte for urea-linked cinchona-calexarene hybrid type receptors for chromatographic enantiomer separation of carbamate-protected amino acids2Combinatorial reactant for assembly of alkylglycine library arrays by SPOT technique on cellulose membranes for identification of micromolar ligands for monoclonal antibodies3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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