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64318-28-1 molecular structure
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tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

ChemBase ID: 66350
Molecular Formular: C13H19NO3
Molecular Mass: 237.29486
Monoisotopic Mass: 237.13649347
SMILES and InChIs

SMILES:
N(CCc1ccc(cc1)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCc1ccc(cc1)O
InChI:
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKey:
ILNOTKMMDBWGOK-UHFFFAOYSA-N

Cite this record

CBID:66350 http://www.chembase.cn/molecule-66350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
Synonyms
Boc-Tyramine
N-[2-(4-Hydroxyphenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester
2-(4-Hydroxyphenyl)ethylcarbamic Acid tert-Butyl Ester
4-[2-(N-tert-Butoxycarbonylamino)ethyl]phenol
N-tert-Butoxycarbonyl Tyramine
N-Boc-2-(4-hydroxyphenyl)ethylamine
N-Boc-tyramine
N-Boc-酪胺
CAS Number
64318-28-1
MDL Number
MFCD05864730
PubChem SID
162032088
PubChem CID
11831452

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.504586  H Acceptors
H Donor LogD (pH = 5.5) 2.5761647 
LogD (pH = 7.4) 2.572827  Log P 2.5762076 
Molar Refractivity 66.1403 cm3 Polarizability 25.725065 Å3
Polar Surface Area 58.56 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
White Solid expand Show data source
Melting Point
71-75 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H19NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 691550 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B690580 external link
Intermediate in the preparation of Thyroxin derivatives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yoshida, M., et al.: Chem. Pharm. Bull., 56, 1362 (2008)
  • • Mourer, M., et al.: Bioorg. Med. Chem., 17, 5496 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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