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103878-84-8(anhydrous) molecular structure
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N-(2-aminoethyl)-5-chloropyridine-2-carboxamide hydrate

ChemBase ID: 155058
Molecular Formular: C8H12ClN3O2
Molecular Mass: 217.65278
Monoisotopic Mass: 217.06180432
SMILES and InChIs

SMILES:
c1cc(ncc1Cl)C(=O)NCCN.O
Canonical SMILES:
NCCNC(=O)c1ccc(cn1)Cl.O
InChI:
InChI=1S/C8H10ClN3O.H2O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10;/h1-2,5H,3-4,10H2,(H,11,13);1H2
InChIKey:
JYWYNPKXSLPWGV-UHFFFAOYSA-N

Cite this record

CBID:155058 http://www.chembase.cn/molecule-155058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)-5-chloropyridine-2-carboxamide hydrate
IUPAC Traditional name
lazabemide hydrate
Synonyms
N-(2-Aminoethyl)-5-chloro-2-pyridinecarboxamide hydrate
Ro 19-6327 hydrate
Lazabemide hydrate
CAS Number
103878-84-8(anhydrous)
MDL Number
MFCD20488051
PubChem SID
162249196
PubChem CID
71312068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0042 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.410829  H Acceptors
H Donor LogD (pH = 5.5) -2.9189327 
LogD (pH = 7.4) -1.7249582  Log P 0.022800943 
Molar Refractivity 50.2588 cm3 Polarizability 19.411028 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥22 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H10ClN3O · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0042 external link
Biochem/physiol Actions
Lazabemide is a selective and reversible monoamine oxidase B (MAO-B) inhibitor and Anti-Parkinson. Also it inhibits monoamine uptake at high concentrations (IC50 values are 86, 123 and > 500 μM for noradrenalin, serotonin and dopamine uptake respectively).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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