Home > Compound List > Compound details
301225-40-1 molecular structure
click picture or here to close

tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate

ChemBase ID: 41415
Molecular Formular: C14H22N4O2
Molecular Mass: 278.35008
Monoisotopic Mass: 278.17427596
SMILES and InChIs

SMILES:
C(=O)(N1CCC(Nc2ncccn2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)Nc1ncccn1)OC(C)(C)C
InChI:
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-9-5-11(6-10-18)17-12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,15,16,17)
InChIKey:
DKOVCTZXGVMJIV-UHFFFAOYSA-N

Cite this record

CBID:41415 http://www.chembase.cn/molecule-41415.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2-pyrimidinylamino)tetrahydro-1(2H)-pyridinecarboxylate
CAS Number
301225-40-1
MDL Number
MFCD04117813
PubChem SID
162046178
PubChem CID
2763949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.167758  H Acceptors
H Donor LogD (pH = 5.5) 1.1250077 
LogD (pH = 7.4) 1.1282098  Log P 1.1282508 
Molar Refractivity 78.0136 cm3 Polarizability 29.288857 Å3
Polar Surface Area 67.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132 - 133 °C expand Show data source
132-133°C expand Show data source
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle