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71261-64-8 molecular structure
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2-aminopropanoic acid

ChemBase ID: 148920
Molecular Formular: C3H7NO2
Molecular Mass: 90.0865889
Monoisotopic Mass: 90.04471336
SMILES and InChIs

SMILES:
CC(C(=O)O)[15NH2]
Canonical SMILES:
CC(C(=O)O)[15NH2]
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i4+1
InChIKey:
QNAYBMKLOCPYGJ-AZXPZELESA-N

Cite this record

CBID:148920 http://www.chembase.cn/molecule-148920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopropanoic acid
IUPAC Traditional name
alanine
Synonyms
DL-Alanine-15N
DL-丙氨酸-15N
CAS Number
71261-64-8
MDL Number
MFCD00064409
PubChem SID
162243091
24858033
PubChem CID
51283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
299308 external link Add to cart Please log in.
Data Source Data ID
PubChem 51283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4748974  H Acceptors
H Donor LogD (pH = 5.5) -2.840927 
LogD (pH = 7.4) -2.843974  Log P -2.840788 
Molar Refractivity 20.4973 cm3 Polarizability 8.358352 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289 °C (dec.)(lit.) 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
98 atom % 15N expand Show data source
Mol. Weight
mol wt 90.07 by atom % calculation expand Show data source
Linear Formula
CH3CH(15NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 299308 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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