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82576-75-8 molecular structure
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2-[(4-amino-2-methyl-5-nitrophenyl)amino]ethan-1-ol

ChemBase ID: 294163
Molecular Formular: C9H13N3O3
Molecular Mass: 211.21782
Monoisotopic Mass: 211.09569129
SMILES and InChIs

SMILES:
O=[N+](c1c(N)cc(C)c(NCCO)c1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(NCCO)c(cc1N)C
InChI:
InChI=1S/C9H13N3O3/c1-6-4-7(10)9(12(14)15)5-8(6)11-2-3-13/h4-5,11,13H,2-3,10H2,1H3
InChIKey:
LGZSBRSLVPLNTM-UHFFFAOYSA-N

Cite this record

CBID:294163 http://www.chembase.cn/molecule-294163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-amino-2-methyl-5-nitrophenyl)amino]ethan-1-ol
IUPAC Traditional name
2-[(4-amino-2-methyl-5-nitrophenyl)amino]ethanol
Synonyms
2-((4-Amino-2-methyl-5-nitrophenyl)amino)ethanol
CAS Number
82576-75-8
MDL Number
MFCD14155958
PubChem SID
180679694
PubChem CID
9815715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9815715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.588396  H Acceptors
H Donor LogD (pH = 5.5) 1.0020249 
LogD (pH = 7.4) 1.0300325  Log P 1.0304016 
Molar Refractivity 58.6062 cm3 Polarizability 20.603891 Å3
Polar Surface Area 101.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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