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3417-91-2 molecular structure
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methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

ChemBase ID: 24169
Molecular Formular: C10H14ClNO3
Molecular Mass: 231.67606
Monoisotopic Mass: 231.06622099
SMILES and InChIs

SMILES:
c1(C[C@@H](C(=O)OC)N)ccc(cc1)O.Cl
Canonical SMILES:
COC(=O)[C@H](Cc1ccc(cc1)O)N.Cl
InChI:
InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m0./s1
InChIKey:
VXYFARNRGZWHTJ-FVGYRXGTSA-N

Cite this record

CBID:24169 http://www.chembase.cn/molecule-24169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
IUPAC Traditional name
tyrosine methyl ester hydrochloride
Synonyms
H-Tyr-Ome HCl
L-Tyrosine methyl ester hydrochloride
(S)-2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester hydrochloride
H-Tyr-OMe.HCl
L-酪氨酸甲酯 盐酸盐
L-色胺酸甲酯盐酸盐
CAS Number
3417-91-2
EC Number
222-313-3
MDL Number
MFCD00012607
Beilstein Number
3917353
PubChem SID
160987476
24888297
PubChem CID
76956

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.505287  H Acceptors
H Donor LogD (pH = 5.5) -0.57257354 
LogD (pH = 7.4) 0.77382225  Log P 0.9199438 
Molar Refractivity 51.8663 cm3 Polarizability 20.595379 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187°C dec. expand Show data source
192 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D +74.0°, c = 3 in pyridine expand Show data source
-5.2 (c= 2.4 in water) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Linear Formula
HOC6H4CH2CH(NH2)COOCH3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 850489 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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