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128241-72-5 molecular structure
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(2S)-2-amino-3-phosphonopropanoic acid

ChemBase ID: 156251
Molecular Formular: C3H8NO5P
Molecular Mass: 169.073081
Monoisotopic Mass: 169.01400899
SMILES and InChIs

SMILES:
C([C@H](C(=O)O)N)P(=O)(O)O
Canonical SMILES:
OC(=O)[C@@H](CP(=O)(O)O)N
InChI:
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChIKey:
LBTABPSJONFLPO-UWTATZPHSA-N

Cite this record

CBID:156251 http://www.chembase.cn/molecule-156251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-phosphonopropanoic acid
IUPAC Traditional name
(2S)-2-amino-3-phosphonopropanoic acid
Synonyms
(S)-(-)-2-Amino-3-phosphonopropionic acid
3-Phosphono-D-alanine
D-AP3
D-(-)-2-Amino-3-phosphonopropionic acid
CAS Number
128241-72-5
MDL Number
MFCD00153907
Beilstein Number
3649606
PubChem SID
162250389
24846266
PubChem CID
446873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
09247 external link Add to cart Please log in.
Data Source Data ID
PubChem 446873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.396297  H Acceptors
H Donor LogD (pH = 5.5) -6.630927 
LogD (pH = 7.4) -7.2072453  Log P -3.8259072 
Molar Refractivity 31.0815 cm3 Polarizability 12.89791 Å3
Polar Surface Area 120.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -12.5±1°, c = 1% in 1 M NaOH 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
26-36 expand Show data source
Purity
≥99.0% (CHN) expand Show data source
Empirical Formula (Hill Notation)
C3H8NO5P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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