Home > Compound List > Compound details
3898-66-6 molecular structure
click picture or here to close

2-(carboxymethyl)-4-nitrobenzoic acid

ChemBase ID: 806289
Molecular Formular: C9H7NO6
Molecular Mass: 225.15498
Monoisotopic Mass: 225.02733695
SMILES and InChIs

SMILES:
c1(C(=O)O)c(cc(cc1)[N+](=O)[O-])CC(=O)O
Canonical SMILES:
OC(=O)Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey:
CKXXWBQEZGLFMV-UHFFFAOYSA-N

Cite this record

CBID:806289 http://www.chembase.cn/molecule-806289.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethyl)-4-nitrobenzoic acid
IUPAC Traditional name
2-(carboxymethyl)-4-nitrobenzoic acid
Synonyms
2-(CARBOXYMETHYL)-4-NITROBENZOIC ACID
CAS Number
3898-66-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23765 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23765 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6428308  H Acceptors
H Donor LogD (pH = 5.5) -3.7096395 
LogD (pH = 7.4) -5.728745  Log P 1.2085612 
Molar Refractivity 50.9423 cm3 Polarizability 18.984787 Å3
Polar Surface Area 117.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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