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108088-19-3 molecular structure
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8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

ChemBase ID: 17537
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
c12c(CC(CO2)C(=O)O)cccc1OC
Canonical SMILES:
COc1cccc2c1OCC(C2)C(=O)O
InChI:
InChI=1S/C11H12O4/c1-14-9-4-2-3-7-5-8(11(12)13)6-15-10(7)9/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKey:
FTXQMXYVEKCYAO-UHFFFAOYSA-N

Cite this record

CBID:17537 http://www.chembase.cn/molecule-17537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
IUPAC Traditional name
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
Synonyms
8-Methoxy-chroman-3-carboxylic acid
8-methoxychromane-3-carboxylic acid
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CAS Number
108088-19-3
MDL Number
MFCD04114622
PubChem SID
160980844
PubChem CID
3163250

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8145325  H Acceptors
H Donor LogD (pH = 5.5) -0.16714834 
LogD (pH = 7.4) -1.734636  Log P 1.5210124 
Molar Refractivity 52.9809 cm3 Polarizability 20.713474 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174 - 176°C expand Show data source
Hydrophobicity(logP)
1.727 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% 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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