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53902-12-8 molecular structure
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2-[3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid

ChemBase ID: 178829
Molecular Formular: C18H17NO5
Molecular Mass: 327.33128
Monoisotopic Mass: 327.11067265
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)O)NC(=O)/C=C/c1ccc(c(c1)OC)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChI:
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
InChIKey:
NZHGWWWHIYHZNX-UHFFFAOYSA-N

Cite this record

CBID:178829 http://www.chembase.cn/molecule-178829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid
IUPAC Traditional name
tranilast
Synonyms
2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic Acid
2-(3,4-Dimethoxycinnamoylamino)benzoic Acid
N-(3,4-Dimethoxycinnamoyl)-anthranilic acid
N-(3',4'-Dimethoxycinnamoyl)anthranilic Acid
Rizaben
Tranpro
Tranilast
CAS Number
53902-12-8
PubChem SID
164234739
PubChem CID
5527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T714570 external link Add to cart
PubChem 5527 external link
Data Source Data ID Price
TRC
T714570 external link Add to cart Please log in.
Data Source Data ID
PubChem 5527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5528402  H Acceptors
H Donor LogD (pH = 5.5) 1.6218046 
LogD (pH = 7.4) 0.20370603  Log P 3.5626285 
Molar Refractivity 91.5198 cm3 Polarizability 33.853416 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Green Solid expand Show data source
Melting Point
206-208°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T714570 external link
Antiallergic drug, used to treat bronchial asthma, allergic rhinitis and atopic dermatitis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shiota, N., et al.: Brit. J. Pharmacol., 159, 626 (2010)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
  • • Kawabata, Y., et al.: Eur. J. Pharm. Sci., 39, 256 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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