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67667-67-8 molecular structure
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methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 128332
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
COC(=O)/C=C/c1cc(c(cc1)O)O
Canonical SMILES:
COC(=O)/C=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3
InChIKey:
OCNYGKNIVPVPPX-UHFFFAOYSA-N

Cite this record

CBID:128332 http://www.chembase.cn/molecule-128332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC Traditional name
methyl caffeate
methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms
(E)-3-(3,4-Dihydroxyphenyl)propenoic Acid Methyl Ester
Caffeic Acid Methyl Ester
Caffeic acid methyl ester
methylcaffeate
Methyl 3,4-dihydroxycinnamate
Methyl caffeate
Methyl 3-(3,4-dihydroxyphenyl)acrylate
(E)-Methyl 3-(3,4-dihydroxyphenyl)acrylate
CAS Number
67667-67-8
3843-74-1
MDL Number
MFCD00210468
PubChem SID
162222640
PubChem CID
689075
Wikipedia Title
Methyl_caffeate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.208666  H Acceptors
H Donor LogD (pH = 5.5) 1.9080986 
LogD (pH = 7.4) 1.9015322  Log P 1.908183 
Molar Refractivity 51.7908 cm3 Polarizability 19.525229 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - C080040 external link
Protected Caffeic Acid

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kurata, A., et al.: J. Biotechnol., 148, 133 (2010)
  • • Buzzi, F., et al.: Eur. J. Med. Chem., 44, 4596 (2010)
  • • Xu, G., et al.: Arch. Pharm., Res., 32, 1215 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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