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579-93-1 molecular structure
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2-benzamidobenzoic acid

ChemBase ID: 58398
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
c1cccc(c1C(=O)O)NC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Nc1ccccc1C(=O)O
InChI:
InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChIKey:
WXVLIIDDWFGYCV-UHFFFAOYSA-N

Cite this record

CBID:58398 http://www.chembase.cn/molecule-58398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzamidobenzoic acid
IUPAC Traditional name
N-benzoylanthranilic acid
Synonyms
2-benzamidobenzoic acid
2-(Benzoylamino)benzoic acid
DianthraMid B
CAS Number
579-93-1
MDL Number
MFCD00444173
PubChem SID
162063161
PubChem CID
68482

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.551398  H Acceptors
H Donor LogD (pH = 5.5) 1.4305034 
LogD (pH = 7.4) 0.013324183  Log P 3.3727136 
Molar Refractivity 68.8477 cm3 Polarizability 25.263697 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
3.317 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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