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80840-08-0 molecular structure
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4-(quinoxalin-2-yl)butane-1,2-diol

ChemBase ID: 167785
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(cn2)CCC(CO)O
Canonical SMILES:
OCC(CCc1cnc2c(n1)cccc2)O
InChI:
InChI=1S/C12H14N2O2/c15-8-10(16)6-5-9-7-13-11-3-1-2-4-12(11)14-9/h1-4,7,10,15-16H,5-6,8H2
InChIKey:
NGCLMYCHHSCHBB-UHFFFAOYSA-N

Cite this record

CBID:167785 http://www.chembase.cn/molecule-167785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(quinoxalin-2-yl)butane-1,2-diol
IUPAC Traditional name
4-(quinoxalin-2-yl)butane-1,2-diol
Synonyms
4-(2-Quinoxalinyl)-1,2-butanediol
2-(3',4'-Dihydroxybutyl)quinoxaline
CAS Number
80840-08-0
PubChem SID
162261918
PubChem CID
45039034

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D452300 external link Add to cart
PubChem 45039034 external link
Data Source Data ID Price
TRC
D452300 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.260005  H Acceptors
H Donor LogD (pH = 5.5) 0.5083657 
LogD (pH = 7.4) 0.50853723  Log P 0.5085395 
Molar Refractivity 59.161 cm3 Polarizability 24.58136 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
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DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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