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6323-97-3 molecular structure
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(1-aminoethyl)phosphonic acid

ChemBase ID: 138969
Molecular Formular: C2H8NO3P
Molecular Mass: 125.063581
Monoisotopic Mass: 125.02417975
SMILES and InChIs

SMILES:
CC(N)P(=O)(O)O
Canonical SMILES:
CC(P(=O)(O)O)N
InChI:
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)
InChIKey:
UIQSKEDQPSEGAU-UHFFFAOYSA-N

Cite this record

CBID:138969 http://www.chembase.cn/molecule-138969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-aminoethyl)phosphonic acid
IUPAC Traditional name
1-aminoethylphosphonic acid
Synonyms
1-Aminoethylphosphonic acid
1-氨基乙基膦酸
CAS Number
6323-97-3
MDL Number
MFCD00008068
PubChem SID
162233220
PubChem CID
97709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
268666 external link Add to cart Please log in.
Data Source Data ID
PubChem 97709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.2423956  H Acceptors
H Donor LogD (pH = 5.5) -2.7409933 
LogD (pH = 7.4) -3.3132977  Log P -2.7256532 
Molar Refractivity 25.2444 cm3 Polarizability 10.322946 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C2H8NO3P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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