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885271-71-6 molecular structure
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ethyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate

ChemBase ID: 812985
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
C1(COc2ccc(cc2C1)OC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1COc2c(C1)cc(cc2)OC
InChI:
InChI=1S/C13H16O4/c1-3-16-13(14)10-6-9-7-11(15-2)4-5-12(9)17-8-10/h4-5,7,10H,3,6,8H2,1-2H3
InChIKey:
WTCDHWYGTZFIJV-UHFFFAOYSA-N

Cite this record

CBID:812985 http://www.chembase.cn/molecule-812985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
IUPAC Traditional name
ethyl 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
Synonyms
6-METHOXY-CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
885271-71-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33796 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0237145  LogD (pH = 7.4) 2.0237145 
Log P 2.0237145  Molar Refractivity 62.4986 cm3
Polarizability 24.621828 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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