Home > Compound List > Compound details
50573-74-5 molecular structure
click picture or here to close

2-amino-6-nitrobenzoic acid

ChemBase ID: 69626
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1[N+](=O)[O-])N)O
Canonical SMILES:
[O-][N+](=O)c1cccc(c1C(=O)O)N
InChI:
InChI=1S/C7H6N2O4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,8H2,(H,10,11)
InChIKey:
GGKYLHNARFFORH-UHFFFAOYSA-N

Cite this record

CBID:69626 http://www.chembase.cn/molecule-69626.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-nitrobenzoic acid
IUPAC Traditional name
2-amino-6-nitrobenzoic acid
Synonyms
2-Amino-6-nitrobenzoic acid
CAS Number
50573-74-5
MDL Number
MFCD00034785
PubChem SID
162035352
PubChem CID
95795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.26553953  H Acceptors
H Donor LogD (pH = 5.5) -1.590433 
LogD (pH = 7.4) -2.123971  Log P 1.391887 
Molar Refractivity 44.3351 cm3 Polarizability 15.833638 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143 - 145°C expand Show data source
Hydrophobicity(logP)
1.036 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
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