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81201-84-5 molecular structure
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(2S)-2-amino-3-hydroxy(1-13C)propanoic acid

ChemBase ID: 151272
Molecular Formular: C3H7NO3
Molecular Mass: 106.08523484
Monoisotopic Mass: 106.04594793
SMILES and InChIs

SMILES:
C([C@@H]([13C](=O)O)N)O
Canonical SMILES:
OC[C@@H]([13C](=O)O)N
InChI:
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i3+1
InChIKey:
MTCFGRXMJLQNBG-NSQKCYGPSA-N

Cite this record

CBID:151272 http://www.chembase.cn/molecule-151272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-hydroxy(1-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-hydroxy(1-13C)propanoic acid
Synonyms
L-Serine-1-13C
L-丝氨酸-1-13C
CAS Number
81201-84-5
MDL Number
MFCD00084058
PubChem SID
24872531
162245428
PubChem CID
134039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
490156 external link Add to cart Please log in.
Data Source Data ID
PubChem 134039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.03399  H Acceptors
H Donor LogD (pH = 5.5) -3.8875728 
LogD (pH = 7.4) -3.8992038  Log P -3.8877351 
Molar Refractivity 22.041 cm3 Polarizability 9.0643015 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
222 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D +14.6°, c = 2 in 1 M HCl expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 106.08 by atom % calculation expand Show data source
Linear Formula
HOCH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490156 external link
Packaging
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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