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303176-42-3 molecular structure
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(1R)-2-amino-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethan-1-ol

ChemBase ID: 160291
Molecular Formular: C11H14FNO2
Molecular Mass: 211.2327632
Monoisotopic Mass: 211.10085691
SMILES and InChIs

SMILES:
c1c(cc2c(c1)O[C@@H](CC2)[C@@H](CN)O)F
Canonical SMILES:
NC[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)O
InChI:
InChI=1S/C11H14FNO2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13/h2,4-5,9,11,14H,1,3,6,13H2/t9-,11+/m1/s1
InChIKey:
XEWOKAJCYBGRTK-KOLCDFICSA-N

Cite this record

CBID:160291 http://www.chembase.cn/molecule-160291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-2-amino-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethan-1-ol
IUPAC Traditional name
(1R)-2-amino-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethanol
Synonyms
(2S,αR)-α-(Aminomethyl)-6-fluoro-chroman-2-methanol
(2S,αR)-α-(Aminomethyl)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol
CAS Number
303176-42-3
PubChem SID
162254426
PubChem CID
11458498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A616195 external link Add to cart
PubChem 11458498 external link
Data Source Data ID Price
TRC
A616195 external link Add to cart Please log in.
Data Source Data ID
PubChem 11458498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.830478  H Acceptors
H Donor LogD (pH = 5.5) -1.891015 
LogD (pH = 7.4) -0.8095001  Log P 1.075182 
Molar Refractivity 54.2307 cm3 Polarizability 21.240446 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
109-112°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere 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 - A616195 external link
(+)-Nebivolol intermediate.

REFERENCES

REFERENCES

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  • • Bowden, C., et al.: J. Pharmacol. Exp. Ther., 251, 599 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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