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345909-35-5 molecular structure
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4-hydroxyquinoline-2-carboxylic acid hydrate

ChemBase ID: 76243
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
n1c(cc(c2ccccc12)O)C(=O)O.O
Canonical SMILES:
OC(=O)c1cc(O)c2c(n1)cccc2.O
InChI:
InChI=1S/C10H7NO3.H2O/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;/h1-5H,(H,11,12)(H,13,14);1H2
InChIKey:
WZQSVWRLXGIOBK-UHFFFAOYSA-N

Cite this record

CBID:76243 http://www.chembase.cn/molecule-76243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyquinoline-2-carboxylic acid hydrate
IUPAC Traditional name
kynurenic acid hydrate
Synonyms
2-Carboxy-4-hydroxyquinoline hydrate
4-Hydroxyquinaldic acid hydrate
Kynurenic acid hydrate
4-Hydroxyquinoline-2-carboxylic acid hydrate
CAS Number
345909-35-5
MDL Number
MFCD00149476
PubChem SID
162041150
PubChem CID
18530299

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR12784 external link Add to cart Please log in.
Data Source Data ID
PubChem 18530299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.963681  H Acceptors
H Donor LogD (pH = 5.5) -0.043507535 
LogD (pH = 7.4) -1.4556878  Log P 0.7521527 
Molar Refractivity 48.8444 cm3 Polarizability 19.878067 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
275(dec)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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