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7479-05-2 molecular structure
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ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

ChemBase ID: 83998
Molecular Formular: C13H17ClN2O2
Molecular Mass: 268.73928
Monoisotopic Mass: 268.09785547
SMILES and InChIs

SMILES:
[nH]1cc(c2ccccc12)C[C@@H](C(=O)OCC)N.Cl
Canonical SMILES:
CCOC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
InChI:
InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H/t11-;/m0./s1
InChIKey:
PESYCVVSLYSXAK-MERQFXBCSA-N

Cite this record

CBID:83998 http://www.chembase.cn/molecule-83998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Traditional name
ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
Synonyms
ethyl 2-amino-3-(1H-indol-3-yl)propanoate, hydrochloride
L-TRYPTOPHAN ETHYL ESTER HYDROCHLORIDE
Ethyl L-tryptophanate hydrochloride
(S)-tryptophan ethyl ester hydrochloride
L-Tryptophan ethyl ester hydrochloride
L-色氨酸乙酯 盐酸盐
CAS Number
7479-05-2
2899-28-7
EC Number
220-786-0
MDL Number
MFCD00038993
Beilstein Number
3919010
PubChem SID
24889919
162071114
PubChem CID
134519

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14567  H Acceptors
H Donor LogD (pH = 5.5) 0.25603005 
LogD (pH = 7.4) 1.5557034  Log P 1.679079 
Molar Refractivity 65.7205 cm3 Polarizability 27.042406 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220-225 °C (dec.) expand Show data source
Optical Rotation
[α]20/D +10±1°, c = 2% in H2O expand Show data source
Storage Condition
0°C, Desiccate expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Purity
≥99.0% (AT) expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H16N2O2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103152 external link
Hydrochloride
Purity: 99%
Crystalline
Sigma Aldrich - 93690 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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