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885271-65-8 molecular structure
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methyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate

ChemBase ID: 812980
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
C1(COc2c(cccc2C1)OC)C(=O)OC
Canonical SMILES:
COC(=O)C1COc2c(C1)cccc2OC
InChI:
InChI=1S/C12H14O4/c1-14-10-5-3-4-8-6-9(12(13)15-2)7-16-11(8)10/h3-5,9H,6-7H2,1-2H3
InChIKey:
JBALJYNIRSHMLQ-UHFFFAOYSA-N

Cite this record

CBID:812980 http://www.chembase.cn/molecule-812980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
IUPAC Traditional name
methyl 8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylate
Synonyms
8-METHOXY-CHROMAN-3-CARBOXYLIC ACID METHYL ESTER
CAS Number
885271-65-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33789 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33789 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6669065  LogD (pH = 7.4) 1.6669065 
Log P 1.6669065  Molar Refractivity 57.75 cm3
Polarizability 22.789787 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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