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907972-86-5 molecular structure
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1-(3-methylpyridin-2-yl)piperazin-2-one

ChemBase ID: 808137
Molecular Formular: C10H13N3O
Molecular Mass: 191.22972
Monoisotopic Mass: 191.10586205
SMILES and InChIs

SMILES:
C1(=O)CNCCN1c1ncccc1C
Canonical SMILES:
O=C1CNCCN1c1ncccc1C
InChI:
InChI=1S/C10H13N3O/c1-8-3-2-4-12-10(8)13-6-5-11-7-9(13)14/h2-4,11H,5-7H2,1H3
InChIKey:
PGMGCSATLOUFFI-UHFFFAOYSA-N

Cite this record

CBID:808137 http://www.chembase.cn/molecule-808137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylpyridin-2-yl)piperazin-2-one
IUPAC Traditional name
1-(3-methylpyridin-2-yl)piperazin-2-one
Synonyms
1-(3-METHYL-PYRIDIN-2-YL)-PIPERAZIN-2-ONE
CAS Number
907972-86-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26305 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26305 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.420654  H Acceptors
H Donor LogD (pH = 5.5) -0.8561899 
LogD (pH = 7.4) 0.23398061  Log P 0.30215436 
Molar Refractivity 53.4 cm3 Polarizability 20.559267 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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