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61874-04-2 molecular structure
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methyl 2-(3-formyl-4-hydroxyphenyl)acetate

ChemBase ID: 797072
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
O(C(=O)Cc1cc(c(cc1)O)C=O)C
Canonical SMILES:
COC(=O)Cc1ccc(c(c1)C=O)O
InChI:
InChI=1S/C10H10O4/c1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,6,12H,5H2,1H3
InChIKey:
NUMJEIDLAXIVPL-UHFFFAOYSA-N

Cite this record

CBID:797072 http://www.chembase.cn/molecule-797072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-formyl-4-hydroxyphenyl)acetate
IUPAC Traditional name
methyl 2-(3-formyl-4-hydroxyphenyl)acetate
Synonyms
Methyl 2-(3-forMyl-4-hydroxyphenyl)acetate
CAS Number
61874-04-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5625 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5625 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.365175  H Acceptors
H Donor LogD (pH = 5.5) 1.8152374 
LogD (pH = 7.4) 1.771487  Log P 1.8158252 
Molar Refractivity 50.6996 cm3 Polarizability 19.157118 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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