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62796-28-5 molecular structure
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(4-nitrophenoxy)phosphonic acid; bis(2-amino-2-ethylpropane-1,3-diol)

ChemBase ID: 131244
Molecular Formular: C16H32N3O10P
Molecular Mass: 457.413141
Monoisotopic Mass: 457.18253087
SMILES and InChIs

SMILES:
CCC(CO)(CO)N.CCC(CO)(CO)N.c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.CCC(CO)(CO)N.CCC(CO)(CO)N
InChI:
InChI=1S/C6H6NO6P.2C5H13NO2/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*1-2-5(6,3-7)4-8/h1-4H,(H2,10,11,12);2*7-8H,2-4,6H2,1H3
InChIKey:
YVXXRFJXBIWXFT-UHFFFAOYSA-N

Cite this record

CBID:131244 http://www.chembase.cn/molecule-131244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-nitrophenoxy)phosphonic acid; bis(2-amino-2-ethylpropane-1,3-diol)
IUPAC Traditional name
bis(2-amino-2-ethylpropane-1,3-diol); nitrophenylphosphic acid
Synonyms
4-Nitrophenyl phosphate di(2-amino-2-ethyl-1,3-propanediol) salt
CAS Number
62796-28-5
EC Number
263-734-2
MDL Number
MFCD00040652
PubChem SID
162225522
PubChem CID
112962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 112962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.777862  H Acceptors
H Donor LogD (pH = 5.5) -1.4257605 
LogD (pH = 7.4) -2.1587105  Log P 0.9557995 
Molar Refractivity 46.2365 cm3 Polarizability 17.407852 Å3
Polar Surface Area 112.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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