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7154-01-0 molecular structure
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3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

ChemBase ID: 305717
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c12c(ccc(c1)CC(CO)O)OCO2
Canonical SMILES:
OCC(Cc1ccc2c(c1)OCO2)O
InChI:
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2
InChIKey:
FYDVPEVHFUBOJG-UHFFFAOYSA-N

Cite this record

CBID:305717 http://www.chembase.cn/molecule-305717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol
Synonyms
3-(3,4-Methylenedioxyphenyl)propane-1,2-diol
Safrolglycol
CAS Number
7154-01-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02302
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.194248  H Acceptors
H Donor LogD (pH = 5.5) 0.4874558 
LogD (pH = 7.4) 0.4874557  Log P 0.4874558 
Molar Refractivity 49.3583 cm3 Polarizability 19.520283 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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