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73594-44-2 molecular structure
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(2S,3S)-2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxypropanoic acid hydrochloride

ChemBase ID: 166897
Molecular Formular: C23H24ClNO5
Molecular Mass: 429.89336
Monoisotopic Mass: 429.13430055
SMILES and InChIs

SMILES:
c1(c(ccc(c1)[C@@H]([C@H](N)C(=O)O)O)OCc1ccccc1)OCc1ccccc1.Cl
Canonical SMILES:
OC(=O)[C@H]([C@H](c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)O)N.Cl
InChI:
InChI=1S/C23H23NO5.ClH/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17;/h1-13,21-22,25H,14-15,24H2,(H,26,27);1H/t21-,22-;/m0./s1
InChIKey:
QRDDBOMVDDCUHX-VROPFNGYSA-N

Cite this record

CBID:166897 http://www.chembase.cn/molecule-166897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxypropanoic acid hydrochloride
IUPAC Traditional name
(2S,3S)-2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxypropanoic acid hydrochloride
Synonyms
DL-erythro-3-[3,4-Bis(benzyloxy)phenyl]serine Hydrochloride
β-Hydroxy-3-(phenylmethoxy)-O-(phenylmethyl)-erythro-L-tyrosine Hydrochloride
3,4-Di-O-benzyl DL-erythro-Droxidopa Hydrochloride
CAS Number
73594-44-2
PubChem SID
162261030
PubChem CID
71315923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D417531 external link Add to cart
PubChem 71315923 external link
Data Source Data ID Price
TRC
D417531 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4968674  H Acceptors
H Donor LogD (pH = 5.5) 1.0297238 
LogD (pH = 7.4) 1.0166608  Log P 1.0297625 
Molar Refractivity 108.4754 cm3 Polarizability 42.71859 Å3
Polar Surface Area 102.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid 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 - D417531 external link
Protected DL-erythro-Droxidopa.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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