Home > Compound List > Compound details
162254576 molecular structure
click picture or here to close

(2S,3S,4S,5R,6R)-6-{[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 160441
Molecular Formular: C21H24N2O8
Molecular Mass: 432.42386
Monoisotopic Mass: 432.15326574
SMILES and InChIs

SMILES:
NCC(COc1cccc2c1c1c([nH]2)cccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
NCC(O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)COc1cccc2c1c1ccccc1[nH]2
InChI:
InChI=1S/C21H24N2O8/c22-8-10(30-21-18(26)16(24)17(25)19(31-21)20(27)28)9-29-14-7-3-6-13-15(14)11-4-1-2-5-12(11)23-13/h1-7,10,16-19,21,23-26H,8-9,22H2,(H,27,28)/t10?,16-,17-,18+,19-,21+/m0/s1
InChIKey:
POYNTLLXNSEZCA-UHSUVFMESA-N

Cite this record

CBID:160441 http://www.chembase.cn/molecule-160441.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-{[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-6-{[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
2-(9H-Carbazol-4-yloxy)-1-[aminomethyl]ethyl β-D-Glucopyranosiduronic Acid
4-[1'-(3'-Amino-1',2'-propanediol)]carbazole 2'-O-β-D-Glucuronide
PubChem SID
162254576
PubChem CID
71313344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A628095 external link Add to cart
PubChem 71313344 external link
Data Source Data ID Price
TRC
A628095 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0740678  H Acceptors
H Donor LogD (pH = 5.5) -2.208622 
LogD (pH = 7.4) -2.2135613  Log P -2.207874 
Molar Refractivity 106.1284 cm3 Polarizability 44.85685 Å3
Polar Surface Area 167.49 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Yellow 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 - A628095 external link
Intermediate in the preparation of Carvedilol 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