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103404-89-3 molecular structure
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ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride

ChemBase ID: 130949
Molecular Formular: C13H17ClN2O3
Molecular Mass: 284.73868
Monoisotopic Mass: 284.09277009
SMILES and InChIs

SMILES:
CCOC(=O)C(Cc1c[nH]c2c1cc(cc2)O)N.Cl
Canonical SMILES:
CCOC(=O)C(Cc1c[nH]c2c1cc(O)cc2)N.Cl
InChI:
InChI=1S/C13H16N2O3.ClH/c1-2-18-13(17)11(14)5-8-7-15-12-4-3-9(16)6-10(8)12;/h3-4,6-7,11,15-16H,2,5,14H2,1H3;1H
InChIKey:
ZPSOVZKVIHRWEL-UHFFFAOYSA-N

Cite this record

CBID:130949 http://www.chembase.cn/molecule-130949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride
IUPAC Traditional name
ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride
Synonyms
5-Hydroxy-DL-tryptophan ethyl ester hydrochloride
CAS Number
103404-89-3
MDL Number
MFCD00070408
PubChem SID
24895822
162225227
PubChem CID
16219488

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.557242  H Acceptors
H Donor LogD (pH = 5.5) -0.06853698 
LogD (pH = 7.4) 1.2435989  Log P 1.3755138 
Molar Refractivity 67.7014 cm3 Polarizability 27.627829 Å3
Polar Surface Area 88.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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