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71879-56-6 molecular structure
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4-(pyridin-4-yl)butanoic acid hydrochloride

ChemBase ID: 24040
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
C(=O)(O)CCCc1ccncc1.Cl
Canonical SMILES:
OC(=O)CCCc1ccncc1.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c11-9(12)3-1-2-8-4-6-10-7-5-8;/h4-7H,1-3H2,(H,11,12);1H
InChIKey:
CYCQBYSNONAYRO-UHFFFAOYSA-N

Cite this record

CBID:24040 http://www.chembase.cn/molecule-24040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-4-yl)butanoic acid hydrochloride
IUPAC Traditional name
4-(pyridin-4-yl)butanoic acid hydrochloride
Synonyms
4-Pyridin-4-yl-butyric acid hydrochloride
CAS Number
71879-56-6
MDL Number
MFCD02677966
PubChem SID
160987347
PubChem CID
46735945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46735945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.072712  H Acceptors
H Donor LogD (pH = 5.5) -0.052502885 
LogD (pH = 7.4) -1.6801645  Log P 0.23625462 
Molar Refractivity 44.4107 cm3 Polarizability 17.311892 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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