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144881-19-6 molecular structure
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2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol

ChemBase ID: 305569
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c12c(ccc(c1)C(CO)CO)OCO2
Canonical SMILES:
OCC(c1ccc2c(c1)OCO2)CO
InChI:
InChI=1S/C10H12O4/c11-4-8(5-12)7-1-2-9-10(3-7)14-6-13-9/h1-3,8,11-12H,4-6H2
InChIKey:
CKDSCAKQBRZWHH-UHFFFAOYSA-N

Cite this record

CBID:305569 http://www.chembase.cn/molecule-305569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol
IUPAC Traditional name
2-(2H-1,3-benzodioxol-5-yl)propane-1,3-diol
Synonyms
2-(3,4-Methylenedioxyphenyl)propane-1,3-diol
Junipediol B
CAS Number
144881-19-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02115
Data Source Data ID Price
BioBioPha
BBP02115 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.008731  H Acceptors
H Donor LogD (pH = 5.5) 0.08764166 
LogD (pH = 7.4) 0.08764165  Log P 0.08764166 
Molar Refractivity 49.6973 cm3 Polarizability 19.518194 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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