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1196146-51-6 molecular structure
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[4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride

ChemBase ID: 815491
Molecular Formular: C9H16ClN3O
Molecular Mass: 217.69584
Monoisotopic Mass: 217.09818983
SMILES and InChIs

SMILES:
Cl.C(N)c1nc(ccn1)OC(C)(C)C
Canonical SMILES:
NCc1nccc(n1)OC(C)(C)C.Cl
InChI:
InChI=1S/C9H15N3O.ClH/c1-9(2,3)13-8-4-5-11-7(6-10)12-8;/h4-5H,6,10H2,1-3H3;1H
InChIKey:
VHSHAJNCBGTDJL-UHFFFAOYSA-N

Cite this record

CBID:815491 http://www.chembase.cn/molecule-815491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride
IUPAC Traditional name
[4-(tert-butoxy)pyrimidin-2-yl]methanamine hydrochloride
Synonyms
(4-tert-butoxypyrimidin-2-yl)methanamine hydrochloride
CAS Number
1196146-51-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37818 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37818 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1616945  LogD (pH = 7.4) 0.5221812 
Log P 0.99073976  Molar Refractivity 51.2887 cm3
Polarizability 19.947922 Å3 Polar Surface Area 61.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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