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22214-29-5 molecular structure
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(3E)-4-(3-hydroxyphenyl)but-3-en-2-one

ChemBase ID: 171125
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
c1(cccc(c1)/C=C/C(=O)C)O
Canonical SMILES:
CC(=O)/C=C/c1cccc(c1)O
InChI:
InChI=1S/C10H10O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h2-7,12H,1H3/b6-5+
InChIKey:
BQQMTVHCRIOEDO-AATRIKPKSA-N

Cite this record

CBID:171125 http://www.chembase.cn/molecule-171125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-(3-hydroxyphenyl)but-3-en-2-one
IUPAC Traditional name
(3E)-4-(3-hydroxyphenyl)but-3-en-2-one
Synonyms
(3E)-4-(m-Hydroxyphenyl)-3-buten-2-one
(3E)-4-(3-Hydroxyphenyl)-3-buten-2-one
CAS Number
22214-29-5
PubChem SID
164227035
PubChem CID
12052584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H951250 external link Add to cart
PubChem 12052584 external link
Data Source Data ID Price
TRC
H951250 external link Add to cart Please log in.
Data Source Data ID
PubChem 12052584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.407496  H Acceptors
H Donor LogD (pH = 5.5) 2.162093 
LogD (pH = 7.4) 2.1579237  Log P 2.1621466 
Molar Refractivity 48.5919 cm3 Polarizability 18.201048 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - H951250 external link
Intermediate in the production of Warfarin metabolites

REFERENCES

REFERENCES

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  • • Kuo, P., et al.: Arch. Pharm. Res., 28, 518 (2005)
  • • Fattori, D., et al.: J. Med. Chem., 49, 3602 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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