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162103815 molecular structure
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4-(2H-1,3-benzodioxol-5-ylmethyl)oxane-4-carboxylic acid

ChemBase ID: 71566
Molecular Formular: C14H16O5
Molecular Mass: 264.27384
Monoisotopic Mass: 264.09977361
SMILES and InChIs

SMILES:
C1OCCC(C1)(C(=O)O)Cc1cc2c(cc1)OCO2
Canonical SMILES:
OC(=O)C1(CCOCC1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C14H16O5/c15-13(16)14(3-5-17-6-4-14)8-10-1-2-11-12(7-10)19-9-18-11/h1-2,7H,3-6,8-9H2,(H,15,16)
InChIKey:
KVIJZRLNLUIFIZ-UHFFFAOYSA-N

Cite this record

CBID:71566 http://www.chembase.cn/molecule-71566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2H-1,3-benzodioxol-5-ylmethyl)oxane-4-carboxylic acid
IUPAC Traditional name
4-(2H-1,3-benzodioxol-5-ylmethyl)oxane-4-carboxylic acid
Synonyms
4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-2H-pyran-4-carboxylic acid
PubChem SID
162103815
PubChem CID
56763744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56763744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8155081  H Acceptors
H Donor LogD (pH = 5.5) 0.2680619 
LogD (pH = 7.4) -1.2999115  Log P 1.9552805 
Molar Refractivity 66.3583 cm3 Polarizability 26.219004 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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