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860205-30-7 molecular structure
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4-hydroxyquinoline-7-carbonitrile

ChemBase ID: 52822
Molecular Formular: C10H6N2O
Molecular Mass: 170.16744
Monoisotopic Mass: 170.04801282
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(ccn2)O)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)nccc2O
InChI:
InChI=1S/C10H6N2O/c11-6-7-1-2-8-9(5-7)12-4-3-10(8)13/h1-5H,(H,12,13)
InChIKey:
RLPFPQFPWYYNOP-UHFFFAOYSA-N

Cite this record

CBID:52822 http://www.chembase.cn/molecule-52822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyquinoline-7-carbonitrile
IUPAC Traditional name
4-hydroxyquinoline-7-carbonitrile
Synonyms
4-Hydroxyquinoline-7-carbonitrile
CAS Number
860205-30-7
MDL Number
MFCD08063184
PubChem SID
162057585
PubChem CID
49757962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057511 external link Add to cart Please log in.
Data Source Data ID
PubChem 49757962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.803028  H Acceptors
H Donor LogD (pH = 5.5) 1.6834219 
LogD (pH = 7.4) 1.6832626  Log P 1.6834314 
Molar Refractivity 47.6818 cm3 Polarizability 19.392832 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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