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1198283-96-3 molecular structure
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4-(piperidin-3-ylsulfanyl)pyridine dihydrochloride

ChemBase ID: 63663
Molecular Formular: C10H16Cl2N2S
Molecular Mass: 267.21844
Monoisotopic Mass: 266.04112488
SMILES and InChIs

SMILES:
Cl.Cl.C1CC(Sc2ccncc2)CNC1
Canonical SMILES:
C1CCC(CN1)Sc1ccncc1.Cl.Cl
InChI:
InChI=1S/C10H14N2S.2ClH/c1-2-10(8-12-5-1)13-9-3-6-11-7-4-9;;/h3-4,6-7,10,12H,1-2,5,8H2;2*1H
InChIKey:
CXCKWTJWDUOURP-UHFFFAOYSA-N

Cite this record

CBID:63663 http://www.chembase.cn/molecule-63663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperidin-3-ylsulfanyl)pyridine dihydrochloride
IUPAC Traditional name
4-(piperidin-3-ylsulfanyl)pyridine dihydrochloride
Synonyms
4-(Piperidin-3-ylthio)pyridine dihydrochloride
CAS Number
1198283-96-3
MDL Number
MFCD10566042
PubChem SID
162029402
PubChem CID
49759137

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 49759137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0742936  LogD (pH = 7.4) -0.8662153 
Log P 1.199442  Molar Refractivity 56.771 cm3
Polarizability 22.488901 Å3 Polar Surface Area 24.92 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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