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2147-83-3 molecular structure
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1-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 798554
Molecular Formular: C12H13N3O
Molecular Mass: 215.25112
Monoisotopic Mass: 215.10586205
SMILES and InChIs

SMILES:
c12n(c(=O)[nH]c1cccc2)C1=CCNCC1
Canonical SMILES:
O=c1[nH]c2c(n1C1=CCNCC1)cccc2
InChI:
InChI=1S/C12H13N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-5,13H,6-8H2,(H,14,16)
InChIKey:
YFEOSTXFQCDCAR-UHFFFAOYSA-N

Cite this record

CBID:798554 http://www.chembase.cn/molecule-798554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-(1,2,3,6-tetrahydropyridin-4-yl)-3H-1,3-benzodiazol-2-one
Synonyms
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2h-benzimidazole-2-one
CAS Number
2147-83-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11537 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11537 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.716494  H Acceptors
H Donor LogD (pH = 5.5) -2.3977072 
LogD (pH = 7.4) -1.1230077  Log P 0.7306118 
Molar Refractivity 64.6501 cm3 Polarizability 23.51925 Å3
Polar Surface Area 44.37 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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