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7524-50-7 molecular structure
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methyl (2S)-2-amino-3-phenylpropanoate hydrochloride

ChemBase ID: 18144
Molecular Formular: C10H14ClNO2
Molecular Mass: 215.67666
Monoisotopic Mass: 215.07130637
SMILES and InChIs

SMILES:
C(=O)([C@@H](N)Cc1ccccc1)OC.Cl
Canonical SMILES:
COC(=O)[C@H](Cc1ccccc1)N.Cl
InChI:
InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
InChIKey:
SWVMLNPDTIFDDY-FVGYRXGTSA-N

Cite this record

CBID:18144 http://www.chembase.cn/molecule-18144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-phenylpropanoate hydrochloride
IUPAC Traditional name
methyl L-phenylalaninate hydrochloride
Synonyms
(S)-2-Amino-3-phenyl-propionic acid methyl ester hydrochloride
H-Phe-OMe.HCl
(S)-Phenylalanine Methyl Ester Hydrochloride
Methyl (S)-Phenylalaninate Hydrochloride
Methyl L-Phenylalaninate Hydrochloride
NSC 194642
L-Phenylalanine Methyl Ester Hydrochloride
(S)-methyl 2-amino-3-phenylpropanoate hydrochloride
L-Phenylalanine methyl ester hydrochloride
L-PHENYLALANINE METHYL ESTER
L-苯基丙氨酸甲酯盐酸盐
L-苯丙氨酸甲酯 盐酸盐
CAS Number
7524-50-7
EC Number
231-383-4
MDL Number
MFCD00012489
Beilstein Number
3597948
PubChem SID
24898239
24887255
160981451
PubChem CID
75736

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24576107  LogD (pH = 7.4) 1.087451 
Log P 1.2235091  Molar Refractivity 49.8854 cm3
Polarizability 19.982523 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Solid expand Show data source
Melting Point
155-162 °C expand Show data source
158-162 °C(lit.) expand Show data source
158-162°C expand Show data source
Optical Rotation
[α]20/D +32.4°, c = 2 in ethanol expand Show data source
[α]20/D +38.0±1.5°, c = 2% in ethanol expand Show data source
+37 (c=2 in ethanol) expand Show data source
Storage Warning
Hygroscopic expand Show data source
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
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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (AT) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5CH2CH(NH2)COOCH3 · HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102625 external link
Hydrochloride
Crystalline
Sigma Aldrich - P17202 external link
Packaging
10, 25 g in glass bottle
Toronto Research Chemicals - P319426 external link
Protected (S) enantiomer of the amino acid Phenylalanine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhu, P., et al.: Bioorg. Med. Chem. Lett., 19, 6966 (2009)
  • • Cramer, B., et al.: Bioorg. Med. Chem., 18, 343 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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