Home > Compound List > Compound details
223673-36-7 molecular structure
click picture or here to close

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

ChemBase ID: 163150
Molecular Formular: C21H28N2O3
Molecular Mass: 356.45862
Monoisotopic Mass: 356.20999277
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCN(C[C@@H](c1ccccc1)O)C(=O)OC(C)(C)C)N
Canonical SMILES:
Nc1ccc(cc1)CCN(C(=O)OC(C)(C)C)C[C@@H](c1ccccc1)O
InChI:
InChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)23(14-13-16-9-11-18(22)12-10-16)15-19(24)17-7-5-4-6-8-17/h4-12,19,24H,13-15,22H2,1-3H3/t19-/m0/s1
InChIKey:
CBVMLUHTBIZQRL-IBGZPJMESA-N

Cite this record

CBID:163150 http://www.chembase.cn/molecule-163150.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
Synonyms
[2-(4-Aminophenyl)ethyl][(2R)-2-hydroxy-2-phenylethyl]carbamic Acid 1,1-Dimethylethyl Ester
(N-tert-Butoxycarbonyl-N-[(1'R)-hydroxy-1-phenyl)ethyl])-4-aminophenylethylamine
CAS Number
223673-36-7
PubChem SID
162257285
PubChem CID
46193354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690180 external link Add to cart
PubChem 46193354 external link
Data Source Data ID Price
TRC
B690180 external link Add to cart Please log in.
Data Source Data ID
PubChem 46193354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.088238  H Acceptors
H Donor LogD (pH = 5.5) 3.3472688 
LogD (pH = 7.4) 3.368385  Log P 3.3686612 
Molar Refractivity 104.3316 cm3 Polarizability 40.15163 Å3
Polar Surface Area 75.79 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
Apperance
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 - B690180 external link
Mirabegron intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Perrone, M., et al.: ChemMedChem, 4, 2080 (2009)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle