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32161-30-1 molecular structure
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(2S)-2-amino-3-[3,4-bis(hydroxymethyl)phenyl]propanoic acid

ChemBase ID: 298432
Molecular Formular: C11H15NO4
Molecular Mass: 225.2411
Monoisotopic Mass: 225.10010797
SMILES and InChIs

SMILES:
c1cc(c(cc1C[C@@H](C(=O)O)N)CO)CO
Canonical SMILES:
OCc1cc(ccc1CO)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C11H15NO4/c12-10(11(15)16)4-7-1-2-8(5-13)9(3-7)6-14/h1-3,10,13-14H,4-6,12H2,(H,15,16)/t10-/m0/s1
InChIKey:
NOTXODFWVMPKEO-JTQLQIEISA-N

Cite this record

CBID:298432 http://www.chembase.cn/molecule-298432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[3,4-bis(hydroxymethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[3,4-bis(hydroxymethyl)phenyl]propanoic acid
Synonyms
(S)-2-Amino-3-(3,4-dimethoxyphenyl)propionic acid
3,4-Dimethoxy-L-phenylalanine
3,4-二甲氧基-L-苯基丙氨酸
CAS Number
32161-30-1
MDL Number
MFCD01321274
PubChem SID
180683963
PubChem CID
67824233

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 67824233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.062698  H Acceptors
H Donor LogD (pH = 5.5) -2.7195337 
LogD (pH = 7.4) -2.7231135  Log P -2.7195463 
Molar Refractivity 58.7481 cm3 Polarizability 22.835928 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
254-257°C expand Show data source
Optical Rotation
-5 (c=4 in 1M hydrochloric acid) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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