Home > Compound List > Compound details
59320-14-8 molecular structure
click picture or here to close

4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid

ChemBase ID: 49373
Molecular Formular: C9H10N2O5
Molecular Mass: 226.1861
Monoisotopic Mass: 226.05897143
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)ccc1NCCO)[O-]
Canonical SMILES:
OCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C9H10N2O5/c12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16/h1-2,5,10,12H,3-4H2,(H,13,14)
InChIKey:
KRTQQHYYZBCHED-UHFFFAOYSA-N

Cite this record

CBID:49373 http://www.chembase.cn/molecule-49373.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid
IUPAC Traditional name
4-[(2-hydroxyethyl)amino]-3-nitrobenzoic acid
Synonyms
4-[(2-Hydroxyethyl)amino]-3-nitrobenzoic acid
4-(2-Hydroxy-ethylamino)-3-nitro-benzoic acid
CAS Number
59320-14-8
MDL Number
MFCD00227244
PubChem SID
162054136
PubChem CID
2909623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2909623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.355856  H Acceptors
H Donor LogD (pH = 5.5) -0.16896605 
LogD (pH = 7.4) -1.9181445  Log P 1.003489 
Molar Refractivity 57.125 cm3 Polarizability 20.150042 Å3
Polar Surface Area 115.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.345 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle