Home > Compound List > Compound details
33582-66-0 molecular structure
click picture or here to close

4-cyclobutaneamidobenzoic acid

ChemBase ID: 28239
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(C(=O)O)cc1)C1CCC1
Canonical SMILES:
O=C(C1CCC1)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H13NO3/c14-11(8-2-1-3-8)13-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H2,(H,13,14)(H,15,16)
InChIKey:
AQMTZERUYDGUNO-UHFFFAOYSA-N

Cite this record

CBID:28239 http://www.chembase.cn/molecule-28239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyclobutaneamidobenzoic acid
IUPAC Traditional name
4-cyclobutaneamidobenzoic acid
Synonyms
4-[(Cyclobutylcarbonyl)amino]benzoic acid
CAS Number
33582-66-0
MDL Number
MFCD03236638
PubChem SID
160991546
PubChem CID
4230332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4230332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1600065  H Acceptors
H Donor LogD (pH = 5.5) 0.7362977 
LogD (pH = 7.4) -0.967362  Log P 2.092904 
Molar Refractivity 60.1774 cm3 Polarizability 22.351925 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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