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99610-72-7 molecular structure
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2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol

ChemBase ID: 291675
Molecular Formular: C8H9N3O6
Molecular Mass: 243.17356
Monoisotopic Mass: 243.04913502
SMILES and InChIs

SMILES:
Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1NCCO
Canonical SMILES:
OCCNc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2
InChIKey:
OABRBVCUJIJMOB-UHFFFAOYSA-N

Cite this record

CBID:291675 http://www.chembase.cn/molecule-291675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol
IUPAC Traditional name
2-[(2-hydroxyethyl)amino]-4,6-dinitrophenol
Synonyms
2-((2-Hydroxyethyl)amino)-4,6-dinitrophenol
CAS Number
99610-72-7
MDL Number
MFCD10565600
PubChem SID
180677206
PubChem CID
5463814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231754 Please log in.
Data Source Data ID
PubChem 5463814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.1970053  H Acceptors
H Donor LogD (pH = 5.5) -0.1367384 
LogD (pH = 7.4) -1.4676422  Log P 0.33232498 
Molar Refractivity 57.166 cm3 Polarizability 20.428001 Å3
Polar Surface Area 138.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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