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102932-25-2 molecular structure
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4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6-methoxyquinazolin-7-ol

ChemBase ID: 170418
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)OC)O
Canonical SMILES:
COc1cc2c(N)nc(nc2cc1O)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
InChI:
InChI=1S/C22H23N5O5/c1-30-18-10-13-14(11-15(18)28)24-22(25-20(13)23)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:
ZHZCTAZQVCTFFH-UHFFFAOYSA-N

Cite this record

CBID:170418 http://www.chembase.cn/molecule-170418.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]-6-methoxyquinazolin-7-ol
IUPAC Traditional name
4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6-methoxyquinazolin-7-ol
Synonyms
7-Hydroxy Doxazosin
1-(4-Amino-7-hydroxy-2-methoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl-piperazine
CAS Number
102932-25-2
PubChem SID
164226328
PubChem CID
45039443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941775 external link Add to cart
PubChem 45039443 external link
Data Source Data ID Price
TRC
H941775 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.883924  H Acceptors
H Donor LogD (pH = 5.5) 0.310875 
LogD (pH = 7.4) 0.5549526  Log P 0.5476783 
Molar Refractivity 117.156 cm3 Polarizability 45.05851 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 - H941775 external link
A metabolite of Doxazosin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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