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6230-11-1 molecular structure
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(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid

ChemBase ID: 119859
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccc(cc1)OC)N)O
Canonical SMILES:
COc1ccc(cc1)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey:
GEYBMYRBIABFTA-VIFPVBQESA-N

Cite this record

CBID:119859 http://www.chembase.cn/molecule-119859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid
rac-(2R)-2-amino-3-(4-methoxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid
rac-(2R)-2-amino-3-(4-methoxyphenyl)propanoic acid
Synonyms
(S)-2-amino-3-(4-methoxyphenyl)propanoic acid
4-Methoxy-L-phenylalanine
O-Methyl-L-tyrosine
4-METHOXY-DL-PHENYLALANINE
L-3-(p-Methoxyphenyl)alanine
L-4-Methoxyphenylalanine
L-O-Methyltyrosine
L-Tyrosine Methyl Ether
NSC 30082
O-Methyltyrosine
p-Methoxy-L-phenylalanine
β-(4-Methoxyphenyl)-L-alanine
O-Methyl-L-tyrosine
4-甲氧基-L-苯丙氨酸
O-甲基-L-酪氨酸
CAS Number
6230-11-1
7635-29-2
EC Number
228-333-9
MDL Number
MFCD00002604
Beilstein Number
2212726
PubChem SID
24885950
24849727
162108190
PubChem CID
2723935

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0860968  H Acceptors
H Donor LogD (pH = 5.5) -1.3425161 
LogD (pH = 7.4) -1.3458074  Log P -1.342516 
Molar Refractivity 51.5795 cm3 Polarizability 20.416908 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
~244 °C (dec.) expand Show data source
259-261 °C (dec.)(lit.) expand Show data source
259-261°C expand Show data source
Optical Rotation
[α]20/D -7.0±1°, c = 1% in 5 M HCl expand Show data source
[α]25/D -7°, c = 0.5 in 1 M HCl expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (NT) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤1% water expand Show data source
Linear Formula
CH3OC6H4CH2CH(NH2)CO2H expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 158259 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - M332675 external link
A non-natural Phenylalanine (P319415) derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Paradisi, F., et al.: J. Biotechnol., 128, 408 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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