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121092-93-1 molecular structure
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phosphoric acid; prop-2-en-1-amine

ChemBase ID: 136645
Molecular Formular: C3H10NO4P
Molecular Mass: 155.089561
Monoisotopic Mass: 155.03474444
SMILES and InChIs

SMILES:
C=CCN.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.NCC=C
InChI:
InChI=1S/C3H7N.H3O4P/c1-2-3-4;1-5(2,3)4/h2H,1,3-4H2;(H3,1,2,3,4)
InChIKey:
SHKWWJYVYVJJDS-UHFFFAOYSA-N

Cite this record

CBID:136645 http://www.chembase.cn/molecule-136645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phosphoric acid; prop-2-en-1-amine
IUPAC Traditional name
allylamine; phosphoric acid
Synonyms
Allylamine dihydrogen phosphate
CAS Number
121092-93-1
MDL Number
MFCD20527197
PubChem SID
162230915
PubChem CID
71309961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
741396 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7961261  H Acceptors
H Donor LogD (pH = 5.5) -3.3916447 
LogD (pH = 7.4) -3.9718332  Log P -1.0201038 
Molar Refractivity 14.6519 cm3 Polarizability 5.927813 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-153 °C expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Linear Formula
C3H7N · H3PO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 741396 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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