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66367-05-3 molecular structure
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7-chloro-1,2,3,4-tetrahydroquinoxalin-2-one

ChemBase ID: 800950
Molecular Formular: C8H7ClN2O
Molecular Mass: 182.60698
Monoisotopic Mass: 182.02469053
SMILES and InChIs

SMILES:
c1(cc2c(cc1)NCC(=O)N2)Cl
Canonical SMILES:
Clc1cc2NC(=O)CNc2cc1
InChI:
InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
InChIKey:
FYSLFQDLMDRXNP-UHFFFAOYSA-N

Cite this record

CBID:800950 http://www.chembase.cn/molecule-800950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-1,2,3,4-tetrahydroquinoxalin-2-one
IUPAC Traditional name
7-chloro-3,4-dihydro-1H-quinoxalin-2-one
Synonyms
7-Chloro-3,4-dihydro-1H-quinoxalin-2-one
CAS Number
66367-05-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17111 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17111 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.929261  H Acceptors
H Donor LogD (pH = 5.5) 0.98906493 
LogD (pH = 7.4) 0.98910624  Log P 0.989108 
Molar Refractivity 49.3605 cm3 Polarizability 17.517773 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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