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162254162 molecular structure
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3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propanenitrile

ChemBase ID: 160027
Molecular Formular: C14H17N5O2
Molecular Mass: 287.31708
Monoisotopic Mass: 287.13822481
SMILES and InChIs

SMILES:
c1c(c(cc2c1nc(nc2N)N(CCC#N)C)OC)OC
Canonical SMILES:
N#CCCN(c1nc2cc(OC)c(cc2c(n1)N)OC)C
InChI:
InChI=1S/C14H17N5O2/c1-19(6-4-5-15)14-17-10-8-12(21-3)11(20-2)7-9(10)13(16)18-14/h7-8H,4,6H2,1-3H3,(H2,16,17,18)
InChIKey:
CCOVXHZDHACRNQ-UHFFFAOYSA-N

Cite this record

CBID:160027 http://www.chembase.cn/molecule-160027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propanenitrile
IUPAC Traditional name
3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propanenitrile
Synonyms
3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl-d3)amino]propanenitrile
N-(4-Amino-6,7-dimethoxyquinazol-2-yl)-N-(methyl-d3)-2-cyanoethylamine
PubChem SID
162254162
PubChem CID
46780250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A604967 external link Add to cart
PubChem 46780250 external link
Data Source Data ID Price
TRC
A604967 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.227237  LogD (pH = 7.4) 1.4316558 
Log P 1.4350264  Molar Refractivity 80.8787 cm3
Polarizability 30.559406 Å3 Polar Surface Area 97.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604967 external link
Alfuzosin labelled intermediate as potential α1-adrenoceptor antagonist.

REFERENCES

REFERENCES

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  • • Manoury, P. M., et al.: J. Med. Chem., 29, 19 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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