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129101-33-3 molecular structure
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1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol

ChemBase ID: 167191
Molecular Formular: C22H27NO4
Molecular Mass: 369.45408
Monoisotopic Mass: 369.19400835
SMILES and InChIs

SMILES:
c1cccc2c1OC(CC2)C(CNCC(C1CCc2c(O1)cccc2)O)O
Canonical SMILES:
OC(C1CCc2c(O1)cccc2)CNCC(C1CCc2c(O1)cccc2)O
InChI:
InChI=1S/C22H27NO4/c24-17(21-11-9-15-5-1-3-7-19(15)26-21)13-23-14-18(25)22-12-10-16-6-2-4-8-20(16)27-22/h1-8,17-18,21-25H,9-14H2
InChIKey:
QSCYKSXNGYFRFZ-UHFFFAOYSA-N

Cite this record

CBID:167191 http://www.chembase.cn/molecule-167191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol
IUPAC Traditional name
1-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethanol
Synonyms
α,α'-[Iminobis(methylene)]bis[3,4-dihydro-2H-1-benzopyran-2-methanol
2,2’-Azanediylbis(1-chroman-2-yl)ethanol
Didefluoro Nebivolol(Mixture of Diastereomers)
CAS Number
129101-33-3
PubChem SID
162261324
PubChem CID
130480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D439380 external link Add to cart
PubChem 130480 external link
Data Source Data ID Price
TRC
D439380 external link Add to cart Please log in.
Data Source Data ID
PubChem 130480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.520145  H Acceptors
H Donor LogD (pH = 5.5) -0.08882274 
LogD (pH = 7.4) 1.4200202  Log P 2.9229994 
Molar Refractivity 102.8844 cm3 Polarizability 40.84461 Å3
Polar Surface Area 70.95 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 - D439380 external link
Nebivolol (N387900) impurity as antihypertensive potentiator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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