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929706-85-4 molecular structure
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2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol

ChemBase ID: 161654
Molecular Formular: C29H31F2NO4
Molecular Mass: 495.5575464
Monoisotopic Mass: 495.22211492
SMILES and InChIs

SMILES:
c1cc(cc2c1OC(CC2)C(CN(CC(C1CCc2c(O1)ccc(c2)F)O)Cc1ccccc1)O)F
Canonical SMILES:
OC(C1CCc2c(O1)ccc(c2)F)CN(Cc1ccccc1)CC(C1CCc2c(O1)ccc(c2)F)O
InChI:
InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2
InChIKey:
STEPXTPIBUXRLE-UHFFFAOYSA-N

Cite this record

CBID:161654 http://www.chembase.cn/molecule-161654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol
IUPAC Traditional name
2-{benzyl[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanol
Synonyms
α,α'-[[(Phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol
rac N-Benzyl Nebivolol
CAS Number
929706-85-4
PubChem SID
162255789
PubChem CID
11663278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285730 external link Add to cart
PubChem 11663278 external link
Data Source Data ID Price
TRC
B285730 external link Add to cart Please log in.
Data Source Data ID
PubChem 11663278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.511308  H Acceptors
H Donor LogD (pH = 5.5) 2.5099633 
LogD (pH = 7.4) 4.2731  Log P 5.315924 
Molar Refractivity 133.2245 cm3 Polarizability 51.60802 Å3
Polar Surface Area 62.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Semi-Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B285730 external link
Protected Nebivolol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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