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1185304-08-8 molecular structure
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4-(piperidin-4-yl)pyrimidine dihydrochloride

ChemBase ID: 38272
Molecular Formular: C9H15Cl2N3
Molecular Mass: 236.1415
Monoisotopic Mass: 235.06430286
SMILES and InChIs

SMILES:
n1c(C2CCNCC2)ccnc1.Cl.Cl
Canonical SMILES:
N1CCC(CC1)c1ccncn1.Cl.Cl
InChI:
InChI=1S/C9H13N3.2ClH/c1-4-10-5-2-8(1)9-3-6-11-7-12-9;;/h3,6-8,10H,1-2,4-5H2;2*1H
InChIKey:
BBLBRPXSQLZDHN-UHFFFAOYSA-N

Cite this record

CBID:38272 http://www.chembase.cn/molecule-38272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperidin-4-yl)pyrimidine dihydrochloride
IUPAC Traditional name
4-(piperidin-4-yl)pyrimidine dihydrochloride
Synonyms
4-Piperidin-4-yl-pyrimidine dihydrochloride
CAS Number
1185304-08-8
MDL Number
MFCD12028540
PubChem SID
161001579
PubChem CID
46737156

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 46737156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.930989  LogD (pH = 7.4) -2.1805427 
Log P 0.28468353  Molar Refractivity 47.7454 cm3
Polarizability 18.46399 Å3 Polar Surface Area 37.81 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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