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875-66-1 molecular structure
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cinnolin-4-ol hydrochloride

ChemBase ID: 250342
Molecular Formular: C8H7ClN2O
Molecular Mass: 182.60698
Monoisotopic Mass: 182.02469053
SMILES and InChIs

SMILES:
n1nc2c(c(c1)O)cccc2.Cl
Canonical SMILES:
Oc1cnnc2c1cccc2.Cl
InChI:
InChI=1S/C8H6N2O.ClH/c11-8-5-9-10-7-4-2-1-3-6(7)8;/h1-5H,(H,10,11);1H
InChIKey:
IXFUYHPVZIEHDZ-UHFFFAOYSA-N

Cite this record

CBID:250342 http://www.chembase.cn/molecule-250342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cinnolin-4-ol hydrochloride
IUPAC Traditional name
cinnolin-4-ol hydrochloride
Synonyms
cinnolin-4-ol hydrochloride
CAS Number
875-66-1
MDL Number
MFCD08447210
PubChem SID
164306252
PubChem CID
16196864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14627 external link Add to cart Please log in.
Data Source Data ID
PubChem 16196864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.763997  H Acceptors
H Donor LogD (pH = 5.5) 0.843459 
LogD (pH = 7.4) 0.84567976  Log P 0.8475652 
Molar Refractivity 41.8235 cm3 Polarizability 16.673536 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
Hydrophobicity(logP)
1.416 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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