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14939-93-6 molecular structure
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4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

ChemBase ID: 80020
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
O1c2c(ccc(c2)CCCC(=O)O)OCC1
Canonical SMILES:
OC(=O)CCCc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)
InChIKey:
ZFCRXHHGVUYVTG-UHFFFAOYSA-N

Cite this record

CBID:80020 http://www.chembase.cn/molecule-80020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
IUPAC Traditional name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
Synonyms
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)butanoic acid
CAS Number
14939-93-6
MDL Number
MFCD00276566
PubChem SID
162067140
PubChem CID
2775720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.857259  H Acceptors
H Donor LogD (pH = 5.5) 0.36634824 
LogD (pH = 7.4) -1.221884  Log P 2.013264 
Molar Refractivity 57.525 cm3 Polarizability 22.543991 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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