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889953-74-6 molecular structure
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5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid

ChemBase ID: 73619
Molecular Formular: C10H12ClN3O2
Molecular Mass: 241.67418
Monoisotopic Mass: 241.06180432
SMILES and InChIs

SMILES:
n1cc(cc(c1N1CCNCC1)Cl)C(=O)O
Canonical SMILES:
Clc1cc(cnc1N1CCNCC1)C(=O)O
InChI:
InChI=1S/C10H12ClN3O2/c11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2,(H,15,16)
InChIKey:
YWIMUHQNVJTAKH-UHFFFAOYSA-N

Cite this record

CBID:73619 http://www.chembase.cn/molecule-73619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
IUPAC Traditional name
5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
Synonyms
5-Chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
3-Carboxy-5-chloro-6-(piperazin-1-yl)pyridine
1-(5-Carboxy-3-chloropyridin-2-yl)piperazine
5-Chloro-6-(piperazin-1-yl)nicotinic acid
CAS Number
889953-74-6
MDL Number
MFCD06245471
PubChem SID
162038538
PubChem CID
2771794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2771794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.752077  H Acceptors
H Donor LogD (pH = 5.5) -1.2929238 
LogD (pH = 7.4) -1.3035628  Log P -1.2890446 
Molar Refractivity 61.4596 cm3 Polarizability 23.036001 Å3
Polar Surface Area 65.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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