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7524-52-9 molecular structure
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methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

ChemBase ID: 18776
Molecular Formular: C12H15ClN2O2
Molecular Mass: 254.7127
Monoisotopic Mass: 254.08220541
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)C[C@@H](C(=O)OC)N.Cl
Canonical SMILES:
COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
InChI:
InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
InChIKey:
XNFNGGQRDXFYMM-PPHPATTJSA-N

Cite this record

CBID:18776 http://www.chembase.cn/molecule-18776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Traditional name
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
Synonyms
L-Tryptophan methyl ester hydrochloride
L-TRYPTOPHAN METHYL ESTER HYDROCHLORIDE
H-Trp-OMe HCl
(S)-2-Amino-3-(1H-indol-3-yl)-propionic acid methyl ester hydrochloride
L-色氨酸甲酯 盐酸盐
CAS Number
7524-52-9
EC Number
231-385-5
MDL Number
MFCD00066134
Beilstein Number
4240280
PubChem SID
24889923
160982083
24862436
PubChem CID
2734891

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14567  H Acceptors
H Donor LogD (pH = 5.5) -0.10108825 
LogD (pH = 7.4) 1.1988137  Log P 1.3222711 
Molar Refractivity 60.9719 cm3 Polarizability 25.196924 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 °C (dec.) expand Show data source
217-219°C expand Show data source
218-220 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +18±1°, c = 3% in methanol expand Show data source
[α]20/D +18°, c = 5 in methanol expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false 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
98% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103155 external link
Hydrochloride
Crystalline
Sigma Aldrich - 364517 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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