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53587-29-4 molecular structure
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(2S)-2-amino-3-[dihydroxy(2H3)phenyl]propanoic acid

ChemBase ID: 138890
Molecular Formular: C9H11NO4
Molecular Mass: 197.18794
Monoisotopic Mass: 197.06880784
SMILES and InChIs

SMILES:
c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
InChI:
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey:
WTDRDQBEARUVNC-LURJTMIESA-N

Cite this record

CBID:138890 http://www.chembase.cn/molecule-138890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[dihydroxy(2H3)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[dihydroxy(2H3)phenyl]propanoic acid
Synonyms
3-(3,4-Dihydroxyphenyl-2,5,6-d3)-L-alanine
L-DOPA-(ring-d3)
3-(3,4-二羟基苯基-2,5,6-d3)-L-丙氨酸
L-DOPA-ring-d3
CAS Number
53587-29-4
MDL Number
MFCD00075014
PubChem SID
24860180
162233141
PubChem CID
6914094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
333786 external link Add to cart Please log in.
Data Source Data ID
PubChem 6914094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.650697  H Acceptors
H Donor LogD (pH = 5.5) -1.7921518 
LogD (pH = 7.4) -1.8012933  Log P -1.7921815 
Molar Refractivity 49.0781 cm3 Polarizability 19.179058 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
292 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]27/D -11.5°, c = 5 in 1 M HCl expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 200.15 by atom % calculation expand Show data source
Linear Formula
(HO)2C6D3CH2CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 333786 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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