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3187-51-7 molecular structure
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7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

ChemBase ID: 266109
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
C1(C(=O)O)Cc2c(OC1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)OCC(C2)C(=O)O
InChI:
InChI=1S/C11H12O4/c1-14-9-3-2-7-4-8(11(12)13)6-15-10(7)5-9/h2-3,5,8H,4,6H2,1H3,(H,12,13)
InChIKey:
SVDWMRTZSYORGU-UHFFFAOYSA-N

Cite this record

CBID:266109 http://www.chembase.cn/molecule-266109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
IUPAC Traditional name
7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
Synonyms
7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
7-Methoxy-chroman-3-carboxylic acid
CAS Number
3187-51-7
MDL Number
MFCD00598395
PubChem SID
164322019
PubChem CID
11310295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11310295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7957742  H Acceptors
H Donor LogD (pH = 5.5) -0.18526472 
LogD (pH = 7.4) -1.7433057  Log P 1.5210124 
Molar Refractivity 52.9809 cm3 Polarizability 20.712006 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
152 - 154°C expand Show data source
Hydrophobicity(logP)
1.727 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
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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