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33582-65-9 molecular structure
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3-cyclobutaneamidobenzoic acid

ChemBase ID: 28240
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(C(=O)O)ccc1)C1CCC1
Canonical SMILES:
O=C(C1CCC1)Nc1cccc(c1)C(=O)O
InChI:
InChI=1S/C12H13NO3/c14-11(8-3-1-4-8)13-10-6-2-5-9(7-10)12(15)16/h2,5-8H,1,3-4H2,(H,13,14)(H,15,16)
InChIKey:
NJLRSCHEZMZLPN-UHFFFAOYSA-N

Cite this record

CBID:28240 http://www.chembase.cn/molecule-28240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclobutaneamidobenzoic acid
IUPAC Traditional name
3-cyclobutaneamidobenzoic acid
Synonyms
3-[(Cyclobutylcarbonyl)amino]benzoic acid
CAS Number
33582-65-9
MDL Number
MFCD03838758
PubChem SID
160991547
PubChem CID
3415411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3415411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9195995  H Acceptors
H Donor LogD (pH = 5.5) 0.50609446 
LogD (pH = 7.4) -1.1104512  Log P 2.092904 
Molar Refractivity 60.1774 cm3 Polarizability 22.352047 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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