Home > Compound List > Compound details
897661-66-4 molecular structure
click picture or here to close

2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol

ChemBase ID: 160290
Molecular Formular: C11H14FNO2
Molecular Mass: 211.2327632
Monoisotopic Mass: 211.10085691
SMILES and InChIs

SMILES:
c1c(cc2c(c1)OC(CC2)C(CN)O)F
Canonical SMILES:
NCC(C1CCc2c(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
InChIKey:
XEWOKAJCYBGRTK-UHFFFAOYSA-N

Cite this record

CBID:160290 http://www.chembase.cn/molecule-160290.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol
IUPAC Traditional name
2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanol
Synonyms
α-(Aminomethyl)-6-fluoro-chroman-2-methanol
α-(Aminomethyl)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol (Mixture of Diastereomers)
CAS Number
897661-66-4
PubChem SID
162254425
PubChem CID
11693600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A616190 external link Add to cart
PubChem 11693600 external link
Data Source Data ID Price
TRC
A616190 external link Add to cart Please log in.
Data Source Data ID
PubChem 11693600 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
86-98°C expand Show data source
Storage Condition
Refrigerator 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 - A616190 external link
Intermediate in the preparation of hydroxylated Nebivolol metabolites.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle