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7554-80-5 molecular structure
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2-[(4-methoxyphenyl)carbamoyl]benzoic acid

ChemBase ID: 299681
Molecular Formular: C15H13NO4
Molecular Mass: 271.26802
Monoisotopic Mass: 271.0844579
SMILES and InChIs

SMILES:
COc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
Canonical SMILES:
COc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C15H13NO4/c1-20-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKey:
XTTYEBLAICLDJE-UHFFFAOYSA-N

Cite this record

CBID:299681 http://www.chembase.cn/molecule-299681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methoxyphenyl)carbamoyl]benzoic acid
IUPAC Traditional name
2-[(4-methoxyphenyl)carbamoyl]benzoic acid
Synonyms
4'-Methoxyphthalanilic acid
2-(4-Methoxyphenylcarbamoyl)benzoic acid
CAS Number
7554-80-5
MDL Number
MFCD00029959
PubChem SID
180685212
PubChem CID
792715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H57571 external link Add to cart Please log in.
Data Source Data ID
PubChem 792715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9103022  H Acceptors
H Donor LogD (pH = 5.5) 0.02145522 
LogD (pH = 7.4) -0.9192771  Log P 2.5650423 
Molar Refractivity 75.3109 cm3 Polarizability 27.796755 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
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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