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851292-43-8 molecular structure
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1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,6-tetrahydropyridine-3-carboxylic acid

ChemBase ID: 152085
Molecular Formular: C21H19NO4
Molecular Mass: 349.37986
Monoisotopic Mass: 349.13140809
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccccc1C2COC(=O)N1CC=CC(C1)C(=O)O
Canonical SMILES:
OC(=O)C1C=CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H19NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-10,14,19H,11-13H2,(H,23,24)
InChIKey:
YSQFCCXPDNQENP-UHFFFAOYSA-N

Cite this record

CBID:152085 http://www.chembase.cn/molecule-152085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,6-tetrahydropyridine-3-carboxylic acid
IUPAC Traditional name
1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
Synonyms
N-Fmoc-guvacine
1-Fmoc-1,2,5,6-tetrahydropyridine-3-carboxylic acid
1-Fmoc-1,2,5,6-四氢吡啶-3-羧酸
N-Fmoc-四氢烟酸
CAS Number
851292-43-8
MDL Number
MFCD02682420
PubChem SID
162246230
24889943
PubChem CID
71311541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
93925 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1103287  H Acceptors
H Donor LogD (pH = 5.5) 1.8413603 
LogD (pH = 7.4) 0.1528317  Log P 3.2452495 
Molar Refractivity 98.0858 cm3 Polarizability 38.550392 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93925 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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