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110622-46-3 molecular structure
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(2S)-2-amino-3-(4-hydroxyphenyl)(1-13C)propanoic acid

ChemBase ID: 146569
Molecular Formular: C9H11NO3
Molecular Mass: 182.18119484
Monoisotopic Mass: 182.07724806
SMILES and InChIs

SMILES:
c1cc(ccc1C[C@@H]([13C](=O)O)N)O
Canonical SMILES:
O[13C](=O)[C@H](Cc1ccc(cc1)O)N
InChI:
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i9+1
InChIKey:
OUYCCCASQSFEME-DMSOPOIOSA-N

Cite this record

CBID:146569 http://www.chembase.cn/molecule-146569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-hydroxyphenyl)(1-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(4-hydroxyphenyl)(1-13C)propanoic acid
Synonyms
4-Hydroxyphenylalanine-carboxy-13C
L-Tyrosine-1-13C
4-羟基苯基丙氨酸-羧基-13C
L-酪氨酸-1-13C
CAS Number
110622-46-3
MDL Number
MFCD00083988
PubChem SID
162240763
24872359
PubChem CID
12209720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489824 external link Add to cart Please log in.
Data Source Data ID
PubChem 12209720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9998473  H Acceptors
H Donor LogD (pH = 5.5) -1.4884841 
LogD (pH = 7.4) -1.495157  Log P -1.488594 
Molar Refractivity 47.0972 cm3 Polarizability 18.512522 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -10.6°, c = 4 in 1 M HCl expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 182.18 by atom % calculation expand Show data source
Linear Formula
4-(HO)C6H4CH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489824 external link
Packaging
1 g 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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