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102932-26-3 molecular structure
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4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol

ChemBase ID: 170416
Molecular Formular: C22H23N5O5
Molecular Mass: 437.44852
Monoisotopic Mass: 437.16991886
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2)O)OC
Canonical SMILES:
COc1cc2nc(nc(c2cc1O)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
InChI:
InChI=1S/C22H23N5O5/c1-30-18-11-14-13(10-15(18)28)20(23)25-22(24-14)27-8-6-26(7-9-27)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19,28H,6-9,12H2,1H3,(H2,23,24,25)
InChIKey:
DSVHRYIETHRCFI-UHFFFAOYSA-N

Cite this record

CBID:170416 http://www.chembase.cn/molecule-170416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol
IUPAC Traditional name
4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol
Synonyms
1-(4-Amino-6-hydroxy-7-methoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl-piperazine
6-Hydroxy Doxazosin
CAS Number
102932-26-3
PubChem SID
164226326
PubChem CID
45039442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941765 external link Add to cart
PubChem 45039442 external link
Data Source Data ID Price
TRC
H941765 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.280724  H Acceptors
H Donor LogD (pH = 5.5) 0.47699112 
LogD (pH = 7.4) 1.6247622  Log P 1.989865 
Molar Refractivity 117.156 cm3 Polarizability 45.058617 Å3
Polar Surface Area 123.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941765 external link
A metabolite of Doxazosin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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