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912761-20-7 molecular structure
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[1-(pyrimidin-2-yl)piperidin-3-yl]methanamine

ChemBase ID: 246168
Molecular Formular: C10H16N4
Molecular Mass: 192.26084
Monoisotopic Mass: 192.13749653
SMILES and InChIs

SMILES:
N1(c2ncccn2)CC(CN)CCC1
Canonical SMILES:
NCC1CCCN(C1)c1ncccn1
InChI:
InChI=1S/C10H16N4/c11-7-9-3-1-6-14(8-9)10-12-4-2-5-13-10/h2,4-5,9H,1,3,6-8,11H2
InChIKey:
DVRGIRPTOHSFCO-UHFFFAOYSA-N

Cite this record

CBID:246168 http://www.chembase.cn/molecule-246168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(pyrimidin-2-yl)piperidin-3-yl]methanamine
IUPAC Traditional name
[1-(pyrimidin-2-yl)piperidin-3-yl]methanamine
Synonyms
1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine
[1-(pyrimidin-2-yl)piperidin-3-yl]methanamine
CAS Number
912761-20-7
MDL Number
MFCD08669759
PubChem SID
164302078
PubChem CID
44721316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44721316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4641712  LogD (pH = 7.4) -1.7864753 
Log P 0.5499006  Molar Refractivity 57.1979 cm3
Polarizability 21.52312 Å3 Polar Surface Area 55.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.101 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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