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107843-77-6 molecular structure
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benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 163526
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
c1c(c(cc(c1)/C=C/C(=O)OCc1ccccc1)O)O
Canonical SMILES:
O=C(OCc1ccccc1)/C=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2
InChIKey:
WWVKQTNONPWVEL-UHFFFAOYSA-N

Cite this record

CBID:163526 http://www.chembase.cn/molecule-163526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC Traditional name
benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms
3-(3,4-Dihydroxyphenyl)-2-propenoic Acid Phenylmethyl Ester
3-(3,4-Dihydroxyphenyl)-2-propenoic Acid Benzyl Ester
Benzyl Caffeate
NSC 666590
Caffeic Acid Benzyl Ester
CAS Number
107843-77-6
PubChem SID
162257661
PubChem CID
5919576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C080005 external link Add to cart
PubChem 5919576 external link
Data Source Data ID Price
TRC
C080005 external link Add to cart Please log in.
Data Source Data ID
PubChem 5919576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.208616  H Acceptors
H Donor LogD (pH = 5.5) 3.6325717 
LogD (pH = 7.4) 3.6260045  Log P 3.632656 
Molar Refractivity 76.4034 cm3 Polarizability 29.086771 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C080005 external link
Caffeic Acid analog potentially having anti-inflammatory effects.

REFERENCES

REFERENCES

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  • • Gardana, C., et al.: J. Pharm. Biomed. Anal., 45, 390 (2007)
  • • Falcao, S., et al.: Anal. Bioanal. Chem., 396, 887 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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