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871113-10-9 molecular structure
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2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

ChemBase ID: 48028
Molecular Formular: C14H22Cl2N2
Molecular Mass: 289.24388
Monoisotopic Mass: 288.11600407
SMILES and InChIs

SMILES:
N1(Cc2c(CC1)cccc2)C1CCNCC1.Cl.Cl
Canonical SMILES:
N1CCC(CC1)N1CCc2c(C1)cccc2.Cl.Cl
InChI:
InChI=1S/C14H20N2.2ClH/c1-2-4-13-11-16(10-7-12(13)3-1)14-5-8-15-9-6-14;;/h1-4,14-15H,5-11H2;2*1H
InChIKey:
VYFNNHPULPCQLH-UHFFFAOYSA-N

Cite this record

CBID:48028 http://www.chembase.cn/molecule-48028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
IUPAC Traditional name
2-(piperidin-4-yl)-3,4-dihydro-1H-isoquinoline dihydrochloride
Synonyms
2-(4-Piperidinyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
2-Piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline dihydrochloride
2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
CAS Number
871113-10-9
MDL Number
MFCD06796139
PubChem SID
162052791
PubChem CID
42948935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42948935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9384882  LogD (pH = 7.4) -1.1938434 
Log P 1.5982893  Molar Refractivity 68.0667 cm3
Polarizability 26.621523 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
326 - 328°C expand Show data source
Hydrophobicity(logP)
1.563 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C14H22Cl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00684 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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