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100390-76-9 molecular structure
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4-pentanamidobenzoic acid

ChemBase ID: 28286
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(c1ccc(NC(=O)CCCC)cc1)O
Canonical SMILES:
CCCCC(=O)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H15NO3/c1-2-3-4-11(14)13-10-7-5-9(6-8-10)12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKey:
SBQFPXHBAJDVLV-UHFFFAOYSA-N

Cite this record

CBID:28286 http://www.chembase.cn/molecule-28286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-pentanamidobenzoic acid
IUPAC Traditional name
4-pentanamidobenzoic acid
Synonyms
4-(Pentanoylamino)benzoic acid
CAS Number
100390-76-9
MDL Number
MFCD01365923
PubChem SID
160991593
PubChem CID
4777990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4777990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.160537  H Acceptors
H Donor LogD (pH = 5.5) 1.1021098 
LogD (pH = 7.4) -0.60170346  Log P 2.4582124 
Molar Refractivity 62.0061 cm3 Polarizability 23.070456 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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