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945896-38-8 molecular structure
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N-tert-butyl-6-chloropyrimidin-4-amine

ChemBase ID: 49401
Molecular Formular: C8H12ClN3
Molecular Mass: 185.65398
Monoisotopic Mass: 185.07197508
SMILES and InChIs

SMILES:
c1(ncnc(c1)Cl)NC(C)(C)C
Canonical SMILES:
CC(Nc1ncnc(c1)Cl)(C)C
InChI:
InChI=1S/C8H12ClN3/c1-8(2,3)12-7-4-6(9)10-5-11-7/h4-5H,1-3H3,(H,10,11,12)
InChIKey:
YWCAYWDYSOKSJG-UHFFFAOYSA-N

Cite this record

CBID:49401 http://www.chembase.cn/molecule-49401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butyl-6-chloropyrimidin-4-amine
IUPAC Traditional name
N-tert-butyl-6-chloropyrimidin-4-amine
Synonyms
N-(tert-Butyl)-6-chloro-4-pyrimidinamine
N-(tert-Butyl)-6-chloropyrimidin-4-amine
4-(tert-Butylamino)-6-chloropyrimidine
N-(tert-Butyl)-6-chloropyrimidin-4-amine
CAS Number
945896-38-8
MDL Number
MFCD09756959
PubChem SID
162054164
PubChem CID
21749032

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.816593  H Acceptors
H Donor LogD (pH = 5.5) 1.9938961 
LogD (pH = 7.4) 1.9951367  Log P 1.9951526 
Molar Refractivity 52.9013 cm3 Polarizability 18.99118 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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