Home > Compound List > Compound details
42933-44-8 molecular structure
click picture or here to close

5-amino-1-benzofuran-2-carboxylic acid

ChemBase ID: 43971
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
c1(oc2c(c1)cc(N)cc2)C(=O)O
Canonical SMILES:
Nc1ccc2c(c1)cc(o2)C(=O)O
InChI:
InChI=1S/C9H7NO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKey:
IIBKBXGCIDLMOP-UHFFFAOYSA-N

Cite this record

CBID:43971 http://www.chembase.cn/molecule-43971.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
5-amino-1-benzofuran-2-carboxylic acid
Synonyms
5-Amino-1-benzofuran-2-carboxylic acid
5-Aminobenzofuran-2-carboxylic acid
CAS Number
42933-44-8
MDL Number
MFCD11505019
PubChem SID
162048734
PubChem CID
22262728

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8665042  H Acceptors
H Donor LogD (pH = 5.5) -1.467744 
LogD (pH = 7.4) -2.5765684  Log P 0.20953627 
Molar Refractivity 46.7332 cm3 Polarizability 18.18324 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °C expand Show data source
>300°C 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
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