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91895-39-5 molecular structure
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4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

ChemBase ID: 40223
Molecular Formular: C10H7ClN4
Molecular Mass: 218.64238
Monoisotopic Mass: 218.03592392
SMILES and InChIs

SMILES:
c12n(c(nn1)C)c1c(nc2Cl)cccc1
Canonical SMILES:
Clc1nc2ccccc2n2c1nnc2C
InChI:
InChI=1S/C10H7ClN4/c1-6-13-14-10-9(11)12-7-4-2-3-5-8(7)15(6)10/h2-5H,1H3
InChIKey:
KJXIBZROUGENCF-UHFFFAOYSA-N

Cite this record

CBID:40223 http://www.chembase.cn/molecule-40223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
IUPAC Traditional name
4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
Synonyms
4-Chloro-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
CAS Number
91895-39-5
MDL Number
MFCD00140733
PubChem SID
162044986
PubChem CID
2768643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2768643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9333447  LogD (pH = 7.4) 0.9334389 
Log P 0.93344015  Molar Refractivity 60.2582 cm3
Polarizability 22.75198 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222 - 224 °C expand Show data source
222-224°C expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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